Crystallography Open Database

Information card for entry 4319821

4319820 << 4319821 >> 4319822

Preview

Coordinates	4319821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cl2 Cu N6 O8
Calculated formula	C21 Cl2 Cu N6 O8
SMILES	[Cu]123([n]4cn(cc4C[N]1(Cc1[n]2c(ccc1)C)Cc1[n]3c(ccc1)C)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Characterization of Imidazolate-Bridged Dinuclear and Mononuclear Hydroperoxo Complexes
Authors of publication	Hideki Ohtsu; Shinobu Itoh; Shigenori Nagatomo; Teizo Kitagawa; Seiji Ogo; Yoshihito Watanabe; Shunichi Fukuzumi
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3200 - 3207
a	14.231 ± 0.005 Å
b	10.413 ± 0.005 Å
c	19.402 ± 0.004 Å
α	90°
β	109.92 ± 0.02°
γ	90°
Cell volume	2703.1 ± 1.7 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	4319821.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319821.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319821.cif
16626	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319821 via cif-deposit CGI script.	4319821.cif