Crystallography Open Database

Information card for entry 4346025

Preview

Coordinates	4346025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 B F4 Fe2 N3 O5 S2
Calculated formula	C12 H14 B F4 Fe2 N3 O5 S2
SMILES	[Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])(C#[O])(=C1N(C=CN1C)C)N=O.[B](F)(F)(F)[F-]
Title of publication	Regioselectivity in ligand substitution reactions on diiron complexes governed by nucleophilic and electrophilic ligand properties.
Authors of publication	Bethel, Ryan D.; Crouthers, Danielle J.; Hsieh, Chung-Hung; Denny, Jason A.; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	7
Pages of publication	3523 - 3535
a	6.693 ± 0.008 Å
b	16.711 ± 0.019 Å
c	18.04 ± 0.02 Å
α	90°
β	96.305 ± 0.015°
γ	90°
Cell volume	2006 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
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	0.0655
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231586 (current)	2019-11-22	cif/ Adding structures of 4346024, 4346025, 4346026, 4346027, 4346028 via cif-deposit CGI script.	4346025.cif