Crystallography Open Database

Information card for entry 1563305

Preview

Coordinates	1563305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H62 Cd2 N20 O11
Calculated formula	C86 H56 Cd2 N20 O11
SMILES	c1(C(=O)O[Cd]23([n]4c5c6[n]2cccc6c2[nH]c(nc2c5ccc4)c2cccnc2)([n]2c4c(ccc2)c2nc([nH]c2c2c4[n]3ccc2)c2cccnc2)[OH2])ccc(cc1)c1ccc(C(=O)O[Cd]23([n]4c5c6[n]2cccc6c2[nH]c(nc2c5ccc4)c2cccnc2)([n]2c4c5[n]3cccc5c3[nH]c(nc3c4ccc2)c2cccnc2)[OH2])cc1.O.O.O.O.O
Title of publication	A series of Cd(II) complexes with π‒π stacking and hydrogen bonding interactions: Structural diversities by varying the ligands
Authors of publication	Wang, Xiuli; Zhang, Jinxia; Liu, Guocheng; Lin, Hongyan
Journal of publication	Journal of Solid State Chemistry
Year of publication	2011
Journal volume	184
Journal issue	2
Pages of publication	280 - 288
a	20.627 ± 0.002 Å
b	20.627 ± 0.002 Å
c	35.584 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	15140 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1212
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1
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
266361 (current)	2021-06-10	cif/ Adding structures of 1563301, 1563302, 1563303, 1563304, 1563305, 1563306, 1563307 via cif-deposit CGI script.	1563305.cif