Crystallography Open Database

Information card for entry 4329782

Preview

Coordinates	4329782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cl2 Fe2 I2 N2 O8
Calculated formula	C21 H18 Cl2 Fe2 I2 N2 O8
Title of publication	Biomimetic Models for the Active Site of [Fe]Hydrogenase Featuring an Acylmethyl(hydroxymethyl)pyridine Ligand
Authors of publication	Li-Cheng Song; Zhao-Jun Xie; Miao-Miao Wang; Gao-Yu Zhao; Hai-Bin Song
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7466 - 7468
a	27.1 ± 0.03 Å
b	8.697 ± 0.008 Å
c	13.528 ± 0.014 Å
α	90°
β	118.86 ± 0.02°
γ	90°
Cell volume	2792 ± 5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
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	0.0358
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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