Crystallography Open Database

Information card for entry 1550998

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Structure parameters

Formula	C20 H24 Br2 S2
Calculated formula	C20 H24 Br2 S2
SMILES	Brc1c2cc(Br)c(c1)CSCC13CC4(CSC2)CC(CC(C4)C1)C3
Title of publication	β-Strand Inspired Bifacial π-Conjugated Polymers
Authors of publication	Chaudhuri, Saikat; Mohanan, Manikandan; Willems, Andreas V.; Bertke, Jeffery A.; Gavvalapalli , Nagarjuna
Journal of publication	Chemical Science
Year of publication	2019
a	10.1337 ± 0.001 Å
b	12.5991 ± 0.0013 Å
c	30.3 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3868.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0251
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0433
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550998.cif
215021	2019-05-10	cif/ Adding structures of 1550997, 1550998, 1550999 via cif-deposit CGI script.	1550998.cif