Crystallography Open Database

Information card for entry 4117573

Preview

Coordinates	4117573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C115 H89 Cl2 Co N8
Calculated formula	C115 H89 Cl2 Co N8
SMILES	[Co]123(Cl)(Cl)[n]4c5Nc6[n]3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5c(ccc1c1ccccc1)c1ccccc1)c1c(ccc(c21)c1ccccc1)c1ccccc1)c1c(ccc(c31)c1ccccc1)c1ccccc1)c1c(ccc(c61)c1ccccc1)c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
Title of publication	Proton-Coupled Electron-Transfer Reduction of Dioxygen Catalyzed by a Saddle-Distorted Cobalt Phthalocyanine
Authors of publication	Tatsuhiko Honda; Takahiko Kojima; Shunichi Fukuzumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4196 - 4206
a	14.798 ± 0.0011 Å
b	21.3174 ± 0.0016 Å
c	27.914 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8805.6 ± 1.3 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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.	4117573.cif
74693	2013-03-03	cif/ Adding structures of 4117573 via cif-deposit CGI script.	4117573.cif