Crystallography Open Database

Information card for entry 4318419

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Structure parameters

Formula	C28 H16 Cl8 Cr N2 O4
Calculated formula	C28 H16 Cl8 Cr N2 O4
SMILES	c12c(c(c(c(c1O[Cr]13([n]4cc(C)c(c5c4c4[n]1cc(c(c4cc5)C)C)C)(O2)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl)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	16.128 ± 0.007 Å
b	26.148 ± 0.005 Å
c	8.5648 ± 0.0009 Å
α	90°
β	102.944 ± 0.002°
γ	90°
Cell volume	3520.1 ± 1.7 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.405
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.	4318419.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.	4318419.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318419.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318419.cif
15132	2011-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4318419 via cif-deposit CGI script.	4318419.cif