Crystallography Open Database

Information card for entry 1519309

1519308 << 1519309 >> 1519310

Preview

Coordinates	1519309.cif
External links	PubChem

Structure parameters

Formula	C16 H14 O7
Calculated formula	C16 H14 O7
SMILES	c12cc(cc(c1c(=O)c(co2)c1cc(c(cc1)O)O)O)OC.O
Title of publication	C16H14O7
Authors of publication	Ward, Robert S.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	727
a	16.4355 ± 0.0003 Å
b	13.0381 ± 0.0002 Å
c	6.5149 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1396.06 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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.	1519309.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.	1519309.cif
135659	2015-05-06	cif/ Adding structures of 1519309 via cif-deposit CGI script.	1519309.cif