Crystallography Open Database

Information card for entry 4301091

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Coordinates	4301091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 B F4 Fe2 N O6 P2 S2
Calculated formula	C40 H46 B F4 Fe2 N O6 P2 S2
Title of publication	Influence of a Pendant Amine in the Second Coordination Sphere on Proton Transfer at a Dissymmetrically Disubstituted Diiron System Related to the [2Fe]H Subsite of [FeFe]H2ase
Authors of publication	Salah Ezzaher; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Nelly Kervarec
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2 - 4
a	37.0169 ± 0.0015 Å
b	11.4623 ± 0.0004 Å
c	20.7172 ± 0.001 Å
α	90°
β	98.255 ± 0.004°
γ	90°
Cell volume	8699.2 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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