Crystallography Open Database

Information card for entry 1565267

Preview

Coordinates	1565267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.79 H48.44 B Cl0.14 F4 Fe2 N O4.93 P3 S2
Calculated formula	C34.79 H48.44 B Cl0.14 F4 Fe2 N O4.93 P3 S2
Title of publication	Inhibition of [FeFe]-Hydrogenase by Formaldehyde: Proposed Mechanism and Reactivity of FeFe Alkyl Complexes
Authors of publication	Zhang, Fanjun; Woods, Toby John; Zhu, Lingyang; Rauchfuss, Thomas
Journal of publication	Chemical Science
Year of publication	2021
a	13.5415 ± 0.0003 Å
b	17.0231 ± 0.0004 Å
c	18.4766 ± 0.0004 Å
α	90°
β	101.501 ± 0.0008°
γ	90°
Cell volume	4173.68 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	10
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	0.0386
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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