Crystallography Open Database

Information card for entry 7053010

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Structure parameters

Formula	C16 H13 Br O2
Calculated formula	C16 H13 Br O2
SMILES	Brc1c2c(OC)c3c(c(OC)c2ccc1)cccc3
Title of publication	Synthesis and properties of new 9,10-anthraquinone derived compounds for molecular electronics
Authors of publication	Seidel, Nadine; Hahn, Torsten; Liebing, Simon; Seichter, Wilhelm; Kortus, Jens; Weber, Edwin
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	3
Pages of publication	601
a	18.3586 ± 0.0005 Å
b	8.6988 ± 0.0002 Å
c	8.3214 ± 0.0002 Å
α	90°
β	98.203 ± 0.002°
γ	90°
Cell volume	1315.31 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053010.cif
180084	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053010.cif
75561	2013-03-10	cif/ Adding structures of 7053009, 7053010 via cif-deposit CGI script.	7053010.cif