Crystallography Open Database

Information card for entry 8106394

Preview

Coordinates	8106394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Cd N8 O7
Calculated formula	C34 H36 Cd N8 O7
SMILES	[Cd]1234(OC(=O)c5[n]4c(ccc5)C(=O)[O-])[N](Cc4[n]1c1ccccc1[nH]4)(Cc1[n]2c2ccccc2[nH]1)Cc1[n]3c2ccccc2[nH]1.OC.OC.OC
Title of publication	Crystal structure of [tris(2-benzimidazolylmethyl)amine-κ4 N,N′,N′′,N′′′]-[(pyridine-2,6-dicarboxylato-κ2 O,N)]cadmium(II)–methanol (1:3) C34H36CdN8O7
Authors of publication	Jing, Chen; Lingcong, Zhang; Jingwen, Chen; Haodong, Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1047 - 1049
a	14.863 ± 0.003 Å
b	13.184 ± 0.003 Å
c	17.202 ± 0.003 Å
α	90°
β	91.33 ± 0.03°
γ	90°
Cell volume	3369.9 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
279869 (current)	2022-12-13	cif/ Adding structures of 8106394 via cif-deposit CGI script.	8106394.cif