Crystallography Open Database

Information card for entry 4331521

Preview

Coordinates	4331521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H30 F30 N6 Ni
Calculated formula	C73 H30 F30 N6 Ni
SMILES	[Ni]123[n]4c5=C(c6[nH]c(cc36)C(=c3[nH]c(=C(c6[nH]c(C(=c7[n]2c(C(=c2n1c(=C(c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc7)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CCCCCCC
Title of publication	Group 10 Metal Complexes ofmeso-Aryl-Substituted [26]Hexaphyrins with a Metal−Carbon Bond
Authors of publication	Mori, Shigeki; Shimizu, Soji; Taniguchi, Ryuichiro; Osuka, Atsuhiro
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4127 - 4129
a	15.063 ± 0.002 Å
b	15.694 ± 0.002 Å
c	28.468 ± 0.004 Å
α	90°
β	102.352 ± 0.002°
γ	90°
Cell volume	6574 ± 1.5 Å³
Cell temperature	296.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.443
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.	4331521.cif
97677	2014-01-29	cif/ Adding structures of 4331521 via cif-deposit CGI script.	4331521.cif