Crystallography Open Database

Information card for entry 4341330

Preview

Coordinates	4341330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Cl3 Cr N6 O7
Calculated formula	C12 H26 Cl3 Cr N6 O7
SMILES	C1CC(N)=[O][Cr]234([N]1(O)CCC(=[O]2)N)[N](CCC(N)=[O]4)(CCC(N)=[O]3)O.O.[Cl-].[Cl-].[Cl-]
Title of publication	Interaction of Chromium(III) with a N,N'-Disubstituted Hydroxylamine-(diamido) Ligand: A Combined Experimental and Theoretical Study.
Authors of publication	Tziouris, Petros A.; Tsiafoulis, Constantinos G.; Vlasiou, Manolis; Miras, Haralampos N.; Sigalas, Michael P.; Keramidas, Anastasios D.; Kabanos, Themistoklis A.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11404 - 11414
a	14.8275 ± 0.0005 Å
b	14.8275 ± 0.0005 Å
c	10.11 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2222.73 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	118
Hermann-Mauguin space group symbol	P -4 n 2
Hall space group symbol	P -4 -2n
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179516 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13.	4341330.cif
126964	2014-11-12	cif/ Updating files of 4341329, 4341330 Original log message: Adding full bibliography for 4341329--4341330.cif.	4341330.cif
125595	2014-10-21	cif/ Adding structures of 4341330 via cif-deposit CGI script.	4341330.cif