Crystallography Open Database

Information card for entry 4318132

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Structure parameters

Formula	C44 H68 B Br Fe P4
Calculated formula	C44 H68 B Br Fe P4
Title of publication	Five-Coordinate Complexes [FeX(depe)2]BPh4, X = Cl, Br: Electronic Structure and Spin-Forbidden Reaction with N2
Authors of publication	Oliver Franke; Beatrix E. Wiesler; Nicolai Lehnert; Christian Näther; Vadim Ksenofontov; Jörg Neuhausen; Felix Tuczek
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3491 - 3499
a	13.2094 ± 0.0008 Å
b	16.5377 ± 0.001 Å
c	23.2132 ± 0.0014 Å
α	107.456 ± 0.007°
β	96.049 ± 0.007°
γ	107.384 ± 0.007°
Cell volume	4509.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.1027
Weighted residual factors for significantly intense reflections	0.0912
Goodness-of-fit parameter for all reflections	1.021
Goodness-of-fit parameter for significantly intense reflections	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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