Crystallography Open Database

Information card for entry 4103582

Preview

Coordinates	4103582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H51 B Co N5 O2
Calculated formula	C38 H51 B Co N5 O2
SMILES	[Co]1234(OO1)[N]1(C)CC[N]4(CC[N]2(CC[N]3(CC1)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.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	12.2417 ± 0.0015 Å
b	27.912 ± 0.003 Å
c	11.1477 ± 0.0013 Å
α	90°
β	110.063 ± 0.002°
γ	90°
Cell volume	3577.9 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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 all reflections	0.103
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	4103582.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103582.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103582.cif
26572	2011-09-22	../uploads/cif-deposit/cod/cif Adding structures of 4103582 via cif-deposit CGI script.	4103582.cif