Crystallography Open Database

Information card for entry 7214099

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Structure parameters

Formula	C58 H46 Cd2 N6 O28
Calculated formula	C58 H46 Cd2 N6 O28
SMILES	c1(cc(cc(c1)C(=O)[O-])N(=O)=O)C1=[O][Cd]23(O1)([O]=C(c1cc(N(=O)=O)cc(c1)C(=O)O)[O]2[Cd]12([O]=C(c4cc(cc(c4)C(=O)[O-])N(=O)=O)O1)([O]3C(c1cc(cc(N(=O)=O)c1)C(=O)O)=[O]2)([OH2])[OH2])([OH2])[OH2].[nH+]1ccc(cc1)/C=C/c1ccccc1.[nH+]1ccc(cc1)/C=C/c1ccccc1
Title of publication	Regiospecific photodimerization reactions of an unsymmetrical alkene in two coordination compounds
Authors of publication	Liu, Dong; Lang, Jian-Ping
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	76
a	8.7925 ± 0.0018 Å
b	11.978 ± 0.002 Å
c	14.391 ± 0.003 Å
α	89.67 ± 0.03°
β	74.91 ± 0.03°
γ	81.01 ± 0.03°
Cell volume	1444.4 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214099.cif
180471	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/40.	7214099.cif
105239	2014-03-12	cif/ Adding structures of 7214098, 7214099 via cif-deposit CGI script.	7214099.cif