Crystallography Open Database

Information card for entry 7115941

Preview

Coordinates	7115941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Br2 N4 Ni
Calculated formula	C60 H60 Br2 N4 Ni
SMILES	Br[Ni]123(n4c5=C(c6[n]2c(=C(c2n1c(c(c2CC)CC)C(=c1[n]3c(C(=c4c(c5CC)CC)c2ccccc2)c(c1CC)CC)c1ccccc1)c1ccccc1)c(c6CC)CC)c1ccccc1)Br
Title of publication	The characterization of the saddle shaped nickel(III) porphyrin radical cation: an explicative NMR model for a ferromagnetically coupled metallo-porphyrin radical
Authors of publication	Ru-Jen Cheng; Chiao-Han Ting; Ten-Chih Chao; Tzu-Hsien Tseng; Peter P.-Y. Chen
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14265
a	25.945 Å
b	25.945 Å
c	25.945 Å
α	90°
β	90°
γ	90°
Cell volume	17464.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.1731
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.2663
Weighted residual factors for all reflections included in the refinement	0.2819
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation probe	x-ray
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
180273 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115941.cif
128143	2014-12-04	cif/ Adding structures of 7115941, 7115942 via cif-deposit CGI script.	7115941.cif