Crystallography Open Database

Information card for entry 4029751

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Structure parameters

Formula	C10.5 H3 Br2 Cl O2 S2
Calculated formula	C10.5 H3 Br2 Cl O2 S2
SMILES	c1(cc2c(c3c(C(=O)C2=O)cc(Br)s3)s1)Br.C(Cl)Cl
Title of publication	Syntheses and properties of thienyl-substituted dithienophenazines.
Authors of publication	Meyer, Annemarie; Sigmund, Eva; Luppertz, Friedhelm; Schnakenburg, Gregor; Gadaczek, Immanuel; Bredow, Thomas; Jester, Stefan-S; Höger, Sigurd
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2010
Journal volume	6
Pages of publication	1180 - 1187
a	7.5928 ± 0.0008 Å
b	20.9792 ± 0.0011 Å
c	15.9792 ± 0.0013 Å
α	90°
β	94.236 ± 0.008°
γ	90°
Cell volume	2538.4 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1545
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029751.cif
178476	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029751.cif
152088	2015-07-15	cif/4 Fixing some Z values and formulae	4029751.cif
120274	2014-07-14	cif/ Adding structures of 4029751, 4029752 via cif-deposit CGI script.	4029751.cif