Crystallography Open Database

Information card for entry 1562146

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Structure parameters

Formula	C36 H52 Cd2 N12 O14
Calculated formula	C36 H52 Cd2 N12 O14
SMILES	[Cd]123([n]4ccccc4C[NH]1[C@@H]1CCCC[C@H]1[NH]2Cc1ccc[n]([Cd]24([n]5ccccc5C[NH]2[C@@H]2CCCC[C@H]2[NH]4Cc2ccc[n]3c2)(ON(=O)=O)ON(=O)=O)c1)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Five chiral Cd(II) complexes with dual chiral components: Effect of positional isomerism, luminescence and SHG response
Authors of publication	Cheng, Lin; Wang, Jun; Yu, Hai-Yan; Zhang, Xiu-Ying; Gou, Shao-Hua; Fang, Lei
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	221
Pages of publication	85 - 94
a	9.906 ± 0.0019 Å
b	14.876 ± 0.003 Å
c	30.268 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4460.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562146.cif
264579	2021-04-27	cif/ Adding structures of 1562143, 1562144, 1562145, 1562146, 1562147 via cif-deposit CGI script.	1562146.cif