Crystallography Open Database

Information card for entry 4501679

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Structure parameters

Formula	C32 H40 O21
Calculated formula	C32 H40 O21
SMILES	OC(=O)c1cc(O)cc(O)c1.Oc1cc(O)cc(C(=O)O)c1.OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.O1CCCC1.O.O.O.O
Title of publication	Polymorphism in Isomeric Dihydroxybenzoic Acids
Authors of publication	Sarma, Bipul; Sanphui, Palash; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2388
a	24.977 ± 0.002 Å
b	9.1454 ± 0.0009 Å
c	19.3903 ± 0.0019 Å
α	90°
β	129.253 ± 0.001°
γ	90°
Cell volume	3429.8 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501679.cif
179547	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16.	4501679.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501679.cif
36026	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501679 via cif-deposit CGI script.	4501679.cif