Crystallography Open Database

Information card for entry 4344148

Preview

Coordinates	4344148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H8 F20 N4 Ni
Calculated formula	C44 H8 F20 N4 Ni
SMILES	c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c([n]2[Ni]([n]56)(n34)n78)cc1)c1c(F)c(c(F)c(F)c1F)F)c1c(c(c(F)c(F)c1F)F)F)c1c(c(c(F)c(F)c1F)F)F)c1c(c(c(F)c(F)c1F)F)F
Title of publication	Coordination-Induced Spin-State Switching with Nickel Chlorin and Nickel Isobacteriochlorin.
Authors of publication	Dommaschk, Marcel; Thoms, Vanessa; Schütt, Christian; Näther, Christian; Puttreddy, Rakesh; Rissanen, Kari; Herges, Rainer
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	19
Pages of publication	9390 - 9392
a	15.4077 ± 0.0006 Å
b	15.4077 ± 0.0006 Å
c	15.3877 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3653 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
170062 (current)	2015-11-06	cif/ Updating files of 4344148, 4344149, 4344150, 4344151, 4344152 Original log message: Adding full bibliography for 4344148--4344152.cif.	4344148.cif
158288	2015-09-25	cif/ Adding structures of 4344148, 4344149, 4344150, 4344151, 4344152 via cif-deposit CGI script.	4344148.cif