Crystallography Open Database

Information card for entry 7111191

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Structure parameters

Formula	C14 H10 O5
Calculated formula	C14 H10 O5
SMILES	c1(c(cccc1)C(=O)O)Oc1c(cccc1)C(=O)O
Title of publication	Helix versus zig-zag: control of supramolecular topology via carboxylic acid conformations in ortho-substituted phenyl amines
Authors of publication	Field, Jason E.; Venkataraman, D.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	4
Pages of publication	306
a	13.5889 ± 0.0005 Å
b	6.6994 ± 0.0003 Å
c	13.5648 ± 0.0006 Å
α	90°
β	99.66 ± 0.002°
γ	90°
Cell volume	1217.4 ± 0.09 Å³
Cell temperature	298 K
Number of distinct elements	3
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	0.0632
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111191.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111191.cif
96338	2014-01-29	cif/ Adding structures of 7111190, 7111191, 7111192 via cif-deposit CGI script.	7111191.cif