X-ışınları difraksiyonu yöntemi ile 2-(3-amino-2,4,4 trisiyano-büto-1,3 dienil tiyofen kristalinin yapı analizi
Başlık çevirisi mevcut değil.
- Tez No: 17660
- Danışmanlar: Belirtilmemiş.
- Tez Türü: Doktora
- Konular: Fizik ve Fizik Mühendisliği, Physics and Physics Engineering
- Anahtar Kelimeler: Belirtilmemiş.
- Yıl: 1991
- Dil: Türkçe
- Üniversite: Erciyes Üniversitesi
- Enstitü: Fen Bilimleri Enstitüsü
- Ana Bilim Dalı: Belirtilmemiş.
- Bilim Dalı: Belirtilmemiş.
- Sayfa Sayısı: 82
Özet
Bu çalışmada, CİİHPN4S kristalinin «-ışınlan difraksiyon me- todları ile kristal yapısı çözüldü. Elde edilen sonuçlara gö- 0 re kristal verileri: Ortorombik, Pfaca (No:61), a=23.56i(4) A, b=7. 064(1) A, c=13. 081(3) A, «?=P=^90e, V=2166.S(7) A3, M=226.861 akh, dH=1.408 g.cm-3, dh=1.383 g.coT3, F(000)=928 Z=8, T=293eK, X
Özet (Çeviri)
SUMMARY In this study, the crystal structure of C11H|5N4B was determi ned by means of x- ray diffraction methods. The crystal data: Orthorhombic, Pbca(No:61), a = 23.561(4) A, b = 7.064(1) A, c = 13.081(3) A, c- P=y=90e, V = 2166(7) A3, M= 226.861 amu, dm=1.408 g.cm-3, dc=1.383 g.cm-3, F(0O0)=928, Z=S, T=293eK, 'a(CuKk) =1.5418 A,.u=24.07 cm-1. The Bragg intensities were measured from the integrated Weissenberg films and also by automatic diff Tactometer. The structure was solved» by Patterson and Direct methods using the Shel>îs86 program. To obtain the best values of the atomic positions and the temperature factors, the refinement was carried out by the Shelx- 76 program. The height of the peaks in Fourier map for SI and C4 were the same. In addition, 0 the bond length C4- C5 was about 1.65 A as in the bond S- C. The refinement factor did not drop to a reasonable value. Therefore, it was decided that the structure is a disorder Vllstructure. The Si and C4 atoms were divided two parts and the other partner atoms in these positions was named as C41 and Sii respectively. Multiplicity factors were accepted 0.37 for Sil and C4İ, 0.63 for SI and C4 in about the final cycle of the refinement. Then these multiplicity factors were fixed in other refinement cycles. Hydrogen positions were found from the difference Fourier maps. For H4 and H41 atoms, the multi plicity factors were accepted as 0.63 and 0.37 respectively. e.-. Hydrogen temperature factors were fixed as 0.05 A1. Hydrogen atom parameters were refined isotropical ly and the others anisotropical ly. The C4 and C41 atoms were nan- def inite. Thus these two atoms were refined isotropical ly. As a result, for w = i, anisotropic full- matrix- least square re finement is converged in final cycle to R=0.0859. The shift/ esd value was 0.006 and in difference Fourier map, maximum electron density was found 0.83İ and its mimimum value -0.889 e A ~. The angles between the planes which were passed through the atom groups in the molecule were calculated, using Hxdua programs torsion angles by liolgeo. f or; and molecular drawings by means of Ball&Stick programs were carried out. The molecular structure was decided as disorder and the crystal structure was completed.
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