Crystallography Open Database

Information card for entry 7044938

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Coordinates	7044938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H31 Cl2 Fe N9 O8
Calculated formula	C46 H31 Cl2 Fe N9 O8
Title of publication	Bis-meridional Fe<sup>2+</sup> spincrossover complexes of phenyl and pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines.
Authors of publication	Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Lochenie, Charles; Weber, Birgit; Rüffer, Tobias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	2
Pages of publication	491 - 506
a	20.1322 ± 0.0007 Å
b	11.2883 ± 0.0003 Å
c	17.4177 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3958.3 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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