Crystallography Open Database

Information card for entry 4329552

Preview

Coordinates	4329552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.81 H42.81 Cl2.44 Co N6 O4 P
Calculated formula	C58 H42 Co N6 O4 P
SMILES	[Co]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)n4c5c(N(=O)=O)c(N(=O)=O)c4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(c1n3c5cc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	β-Nitro-5,10,15-tritolylcorroles
Authors of publication	Manuela Stefanelli; Giuseppe Pomarico; Luca Tortora; Sara Nardis; Frank R. Fronczek; Gregory T. McCandless; Kevin M. Smith; Machima Manowong; Yuanyuan Fang; Ping Chen; Karl M. Kadish; Angela Rosa; Giampaolo Ricciardi; Roberto Paolesse
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6928 - 6942
a	37.19 ± 0.003 Å
b	37.996 ± 0.006 Å
c	13.8041 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	19506 ± 4 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	7
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179398 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95.	4329552.cif
78609	2013-04-02	cif/ Adding structures of 4329552 via cif-deposit CGI script.	4329552.cif