Crystallography Open Database

Information card for entry 8106598

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Coordinates	8106598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Cd N4 O11
Calculated formula	C14 H18 Cd N4 O11
SMILES	[Cd]123([O]=C(O)c4[n]2c([nH]c4C(=O)[O-])CCCCc2[n]3c(c([nH]2)C(=O)O)C(=O)O1)([OH2])[OH2].O
Title of publication	Crystal structure of diaqua-(2,2′-(butane-1,4-diyl)-bis(5-carboxy-1H-imidazole-4-carboxylato)-κ4 O,O′,N,N′)cadmium(II) monohydrate, C14H18O11N4Cd
Authors of publication	Li, Ya-Xue; Wen, Dong-Xiao; An, Meng-Jin; Yang, Huai-Xia
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	545 - 547
a	9.5135 ± 0.0003 Å
b	9.8632 ± 0.0003 Å
c	11.1419 ± 0.0004 Å
α	83.239 ± 0.001°
β	82 ± 0.001°
γ	61.461 ± 0.001°
Cell volume	907.93 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
280631 (current)	2023-01-27	cif/ Adding structures of 8106598 via cif-deposit CGI script.	8106598.cif