Crystallography Open Database

Information card for entry 7102241

Preview

Coordinates	7102241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Fe4 N2 O10 S4
Calculated formula	C30 H28 Fe4 N2 O10 S4
Title of publication	On the structure of a proposed mixed-valent analogue of the diiron subsite of [FeFe]-hydrogenase.
Authors of publication	Best, Stephen P; Borg, Stacey J; White, Jonathan M; Razavet, Mathieu; Pickett, Christopher J
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	42
Pages of publication	4348 - 4350
a	17.0511 ± 0.001 Å
b	13.4111 ± 0.0008 Å
c	17.9625 ± 0.0011 Å
α	90°
β	104.289 ± 0.001°
γ	90°
Cell volume	3980.5 ± 0.4 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	6
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	0.0369
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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