Crystallography Open Database

Information card for entry 4503146

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Structure parameters

Formula	C20 H18 N2 O11
Calculated formula	C20 H18 N2 O11
SMILES	O=C([O-])c1c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.Oc1c[nH+]ccc1.Oc1c[nH+]ccc1.O
Title of publication	Investigation of Spontaneous Transition from Low-Molecular-Weight Hydrogel into Macroscopic Crystals
Authors of publication	Wang, Yujiang; Tang, Liming; Yu, Jian
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	884
a	14.341 ± 0.004 Å
b	12.286 ± 0.003 Å
c	10.964 ± 0.003 Å
α	90°
β	93.13 ± 0.03°
γ	90°
Cell volume	1928.9 ± 0.9 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4503146.cif
179562	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 4/50/31.	4503146.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503146.cif
41381	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503146 via cif-deposit CGI script.	4503146.cif