Crystallography Open Database

Information card for entry 4346024

Preview

Coordinates	4346024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 B F4 Fe2 N3 O5 S2
Calculated formula	C28 H30 B F4 Fe2 N3 O5 S2
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	9.0777 ± 0.0017 Å
b	26.614 ± 0.005 Å
c	13.759 ± 0.003 Å
α	90°
β	92.21 ± 0.009°
γ	90°
Cell volume	3321.6 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4346024.cif