Crystallography Open Database

Information card for entry 1519138

1519137 << 1519138 >> 1519139

Preview

Coordinates	1519138.cif
External links	PubChem

Structure parameters

Formula	C14 H9 Cl O7
Calculated formula	C14 H9 Cl O7
SMILES	ClC1=CC(=O)c2c(c(O)cc(OC(=O)C)c2OC(=O)C)C1=O
Title of publication	C14H9ClO7
Authors of publication	Roberts, Stan. M.; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	821
a	16.051 ± 0.0008 Å
b	5.559 ± 0.0008 Å
c	30.98 ± 0.009 Å
α	90°
β	96.99 ± 0.02°
γ	90°
Cell volume	2743.7 ± 0.9 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2277
Weighted residual factors for all reflections included in the refinement	0.2499
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519138.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519138.cif
135450	2015-04-30	cif/ Adding structures of 1519138 via cif-deposit CGI script.	1519138.cif