Crystallography Open Database

Information card for entry 4513712

Preview

Coordinates	4513712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H108 Cr N6 O24 P3
Calculated formula	C66 H108 Cr N6 O24 P3
SMILES	[Cr]123(OC4=C(N(=O)=O)C(=O)C(=O)C(=C4O1)N(=O)=O)(OC1=C(N(=O)=O)C(=O)C(=O)C(=C1O2)N(=O)=O)OC1=C(N(=O)=O)C(=O)C(=O)C(=C1O3)N(=O)=O.[P+](CCCC)(CCCC)(CCCC)CCCC.[P+](CCCC)(CCCC)(CCCC)CCCC.[P+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Key Role of the Cation in the Crystallization of Chiral Tris(Anilato)Metalate Magnetic Anions
Authors of publication	Benmansour, Samia; Gómez-Claramunt, Patricia; Vallés-García, Cristina; Mínguez Espallargas, Guillermo; Gómez García, Carlos J.
Journal of publication	Crystal Growth & Design
Year of publication	2016
Journal volume	16
Journal issue	1
Pages of publication	518
a	11.1016 ± 0.0008 Å
b	12.615 ± 0.002 Å
c	30.134 ± 0.003 Å
α	85.271 ± 0.01°
β	85.275 ± 0.007°
γ	68.409 ± 0.01°
Cell volume	3904.5 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.304
Residual factor for significantly intense reflections	0.1058
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
175769 (current)	2016-02-04	cif/ Updating files of 4513708, 4513709, 4513710, 4513711, 4513712, 4513713 Original log message: Adding full bibliography for 4513708--4513713.cif.	4513712.cif
170636	2015-12-02	cif/ Adding structures of 4513712 via cif-deposit CGI script.	4513712.cif