Crystallography Open Database

Information card for entry 1562147

Preview

Coordinates	1562147.cif
Original paper (by DOI)	HTML

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]2Cc1cc[n]([Cd]24([n]5ccccc5C[NH]2[C@@H]2CCCC[C@H]2[NH]4Cc2cc[n]3cc2)(ON(=O)=O)ON(=O)=O)cc1)(ON(=O)=O)[OH2].N(=O)(=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	9.873 ± 0.009 Å
b	13.949 ± 0.014 Å
c	15.792 ± 0.015 Å
α	90°
β	95.248 ± 0.013°
γ	90°
Cell volume	2166 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
264579 (current)	2021-04-27	cif/ Adding structures of 1562143, 1562144, 1562145, 1562146, 1562147 via cif-deposit CGI script.	1562147.cif