Crystallography Open Database

Information card for entry 4116078

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Coordinates	4116078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H67 F3 Fe2 N6 O9 S
Calculated formula	C61 H60 F3 Fe2 N6 O8.5 S
Title of publication	Steric Control of Reactivity of Non-Heme μ-Hydroxo Diiron(II) Complexes with Oxygen: Isolation of a Strongly Coupled μ-Oxo Fe(II)Fe(III) Dimer
Authors of publication	Sonha C. Payne; Karl S. Hagen
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	6399 - 6410
a	20.7008 ± 0.0003 Å
b	19.6161 ± 0.0001 Å
c	30.3179 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	12311.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1087
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for all reflections	0.2409
Weighted residual factors for significantly intense reflections	0.2261
Goodness-of-fit parameter for all reflections	1.165
Goodness-of-fit parameter for significantly intense reflections	1.216
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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