Crystallography Open Database

Information card for entry 7056441

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Coordinates	7056441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Cd2 Cl2 N10 O6
Calculated formula	C28 H40 Cd2 Cl2 N10 O6
SMILES	c1(cc2c3cc(n([n]3[Cd]34([n]2n1CC1=[O][Cd]2([n]5c(cc(C)n5CC(=[O]4)O3)c3cc(n([n]23)C)C)(O1)([O]=CN(C)C)Cl)([O]=CN(C)C)Cl)C)C)C
Title of publication	Crystal engineering of a series of complexes and coordination polymers based on pyrazole-carboxylic acid ligands
Authors of publication	Radi, Smaail; El-Massaoudi, Mohamed; Benaissa, Houria; Adarsh, N. N.; Ferbinteanu, Marilena; Devlin, Eamonn; Sanakis, Yiannis; Garcia, Yann
Journal of publication	New J. Chem.
Year of publication	2017
a	10.9906 ± 0.0005 Å
b	12.1122 ± 0.0005 Å
c	13.7302 ± 0.0009 Å
α	90°
β	91.889 ± 0.007°
γ	90°
Cell volume	1826.78 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
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	0.0698
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198778 (current)	2017-07-18	cif/ Adding structures of 7056441, 7056442, 7056443, 7056444, 7056445 via cif-deposit CGI script.	7056441.cif