Crystallography Open Database

Information card for entry 4318417

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Structure parameters

Formula	C16 H6 Cl8 Cr N2 O4
Calculated formula	C16 H6 Cl8 Cr N2 O4
SMILES	[Cr]12([N]#CC)([N]#CC)(Oc3c(c(c(c(c3O1)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl
Title of publication	Synthesis and Ligand-Based Mixed Valency of cis- and trans-CrIII(X4SQ)(X4Cat)(L)n (X = Cl and Br,n= 1 or 2) Complexes: Effects of Solvent Media on Intramolecular Charge Distribution and Ligand Dissociation of CrIII(X4SQ)3
Authors of publication	Ho-Chol Chang; Katsunori Mochizuki; Susumu Kitagawa
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	4444 - 4452
a	5.9174 ± 0.0008 Å
b	9.4798 ± 0.0008 Å
c	10.672 ± 0.002 Å
α	109.517 ± 0.005°
β	99.967 ± 0.003°
γ	92.822 ± 0.002°
Cell volume	552.03 ± 0.14 Å³
Cell temperature	296.2 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 significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.678
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4318417.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4318417.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318417.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318417.cif
15130	2011-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4318417 via cif-deposit CGI script.	4318417.cif