Crystallography Open Database

Information card for entry 4318763

Preview

Coordinates	4318763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H59 Cl Cr N3 O10
Calculated formula	C44 H54 Cl Cr N3 O10
SMILES	[Cr]123([OH2])(Oc4c(O1)cc(cc4C(C)(C)C)C(C)(C)C)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.[O-]Cl(=O)(=O)=O.Oc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C.OC
Title of publication	Acid-Base Equilibrium of Aqua-Chromium-Dioxolene Complexes Aimed at Formation of Oxo-Chromium Complexes
Authors of publication	Kazushi Shiren; Koji Tanaka
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5912 - 5919
a	12.106 ± 0.004 Å
b	15.625 ± 0.005 Å
c	24.315 ± 0.008 Å
α	90°
β	100.984 ± 0.004°
γ	90°
Cell volume	4515 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.7
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4318763.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318763.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318763.cif
15487	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318763 via cif-deposit CGI script.	4318763.cif