Crystallography Open Database

Information card for entry 4344150

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Coordinates	4344150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H15 F20 N5 Ni
Calculated formula	C47 H15 F20 N5 Ni
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	15.1307 ± 0.0008 Å
b	13.1247 ± 0.0004 Å
c	27.8511 ± 0.0013 Å
α	90°
β	108.18 ± 0.004°
γ	90°
Cell volume	5254.7 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1295
Residual factor for significantly intense reflections	0.0959
Weighted residual factors for significantly intense reflections	0.2516
Weighted residual factors for all reflections included in the refinement	0.2742
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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