Crystallography Open Database

Information card for entry 4116039

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Coordinates	4116039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Cl2 Fe N12 O8
Calculated formula	C18 H30 Cl2 Fe N12 O8
Title of publication	Intrinsic Barriers for Electron and Hydrogen Atom Transfer Reactions of Biomimetic Iron Complexes
Authors of publication	Justine P. Roth; Scott Lovell; James M. Mayer
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	5486 - 5498
a	13.3079 ± 0.0003 Å
b	13.5922 ± 0.0004 Å
c	16.1716 ± 0.0004 Å
α	90°
β	108.582 ± 0.0002°
γ	90°
Cell volume	2772.68 ± 0.12 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
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	0.0988
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.2144
Weighted residual factors for all reflections included in the refinement	0.2315
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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