Crystallography Open Database

Information card for entry 4103584

Preview

Coordinates	4103584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H33 Cl Co N5 O6
Calculated formula	C15 H33 Cl Co N5 O6
SMILES	[Co]1234(OO3)[N]3(CCC[N]4(CC[N]2(CC[N]1(C)CC3)C)C)C.Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Synthesis, Structural, and Spectroscopic Characterization and Reactivities of Mononuclear Cobalt(III)-Peroxo Complexes
Authors of publication	Jaeheung Cho; Ritimukta Sarangi; Hye Yeon Kang; Jung Yoon Lee; Minoru Kubo; Takashi Ogura; Edward I. Solomon; Wonwoo Nam
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	16977 - 16986
a	12.789 ± 0.003 Å
b	9.5673 ± 0.0018 Å
c	17.218 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2106.7 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178781 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/35.	4103584.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103584.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103584.cif
26574	2011-09-22	../uploads/cif-deposit/cod/cif Adding structures of 4103584 via cif-deposit CGI script.	4103584.cif