Crystallography Open Database

Information card for entry 4519440

4519439 << 4519440 >> 4519441

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Structure parameters

Chemical name	dibenzo[b,d]thiophene:dibenzo[b,d]furan 0.46:0.54
Formula	C12 H8 O0.54 S0.46
Calculated formula	C12 H8 O0.545 S0.455
Title of publication	Seeking Rules Governing Mixed Molecular Crystallization
Authors of publication	Norbert M. Villeneuve; Joshua Dickman; Thierry Maris; Graeme M. Day; James D. Wuest
Journal of publication	Crystal Growth & Design
Year of publication	2023
Journal volume	23
Pages of publication	273 - 288
a	7.7875 ± 0.0003 Å
b	18.9102 ± 0.0008 Å
c	5.8053 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	854.91 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
280096 (current)	2023-01-04	cif/ hkl/ Adding structures of 4519440 via cif-deposit CGI script.	4519440.cif 4519440.hkl