Crystallography Open Database

Information card for entry 4344149

Preview

Coordinates	4344149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H33 F20 N9 Ni
Calculated formula	C54 H18 F20 N6 Ni
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Ni]([n]78)([n]1ccccc1)(n56)([n]34)[n]1ccccc1)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)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	9.624 ± 0.0003 Å
b	12.9847 ± 0.0004 Å
c	13.0914 ± 0.0005 Å
α	106.463 ± 0.003°
β	101.692 ± 0.003°
γ	96.436 ± 0.003°
Cell volume	1511.1 ± 0.1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4344149.cif
158288	2015-09-25	cif/ Adding structures of 4344148, 4344149, 4344150, 4344151, 4344152 via cif-deposit CGI script.	4344149.cif