Crystallography Open Database

Information card for entry 2105305

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Structure parameters

Formula	C53 H36 N4 S3
Calculated formula	C53 H36 N4 S3
SMILES	s1c(nnc1c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1)c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1.c1(ccccc1)C
Title of publication	Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order–disorder theory
Authors of publication	Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	667 - 676
a	8.9068 ± 0.0017 Å
b	11.651 ± 0.002 Å
c	21.201 ± 0.004 Å
α	100.671 ± 0.007°
β	100.792 ± 0.007°
γ	103.193 ± 0.007°
Cell volume	2043.5 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0499
Goodness-of-fit parameter for all reflections included in the refinement	1.29
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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