Crystallography Open Database

Information card for entry 7219745

7219744 << 7219745 >> 7219746

Preview

Coordinates	7219745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 Cd2 Cl2 N12 O4
Calculated formula	C50 H42 Cd2 Cl2 N12 O4
SMILES	c12c3cccc[n]3[Cd]34([n]1c(c1cccc[n]31)n(c2c1[n](cccc1)[Cd]12([n]3ccccc3c3[n]1c(c1cccc[n]21)c(n3C(=O)c1[nH+]cccc1)c1[n]4cccc1)Cl)C(=O)c1[nH+]cccc1)Cl.OC.OC
Title of publication	A series of temperature-dependent CdII-complexes containing an important family of N-rich heterocycles from in situ conversion of pyridine-type Schiff base
Authors of publication	Ou, Yan-Jun; Ding, Yu-Jia; Hong, Xu-Jia; Wei, Qin; Zheng, Zhi-Peng; Long, Yuhua; Cai, Prof. Yue-Peng; Yao, Xiangdong
Journal of publication	RSC Adv.
Year of publication	2015
a	9.516 ± 0.0008 Å
b	10.9133 ± 0.0009 Å
c	12.1129 ± 0.001 Å
α	94.787 ± 0.002°
β	90.019 ± 0.002°
γ	108.44 ± 0.002°
Cell volume	1188.71 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
180528 (current)	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 7/21/97.	7219745.cif
133068	2015-03-05	cif/ Adding structures of 7219739, 7219740, 7219741, 7219742, 7219743, 7219744, 7219745, 7219746, 7219747, 7219748, 7219749 via cif-deposit CGI script.	7219745.cif