Crystallography Open Database

Information card for entry 4348651

Preview

Coordinates	4348651.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LFeFeBr
Formula	C44 H72 Br Fe2 N4 P3
Calculated formula	C44 H72 Br Fe2 N4 P3
SMILES	Br[Fe]123[Fe]456N(c7c([N]6(c6ccccc6N4C[P]2(C(C)C)C(C)C)c2ccccc2N5C[P]3(C(C)C)C(C)C)cccc7)C[P]1(C(C)C)C(C)C.CCCCC
Title of publication	Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States.
Authors of publication	Miller, Deanna L.; Siedschlag, Randall B.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9725 - 9735
a	11.8696 ± 0.0005 Å
b	16.219 ± 0.0007 Å
c	24.3507 ± 0.0011 Å
α	90°
β	100.565 ± 0.001°
γ	90°
Cell volume	4608.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0646
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
233228 (current)	2019-11-23	cif/ Adding structures of 4348650, 4348651, 4348652, 4348653, 4348654, 4348655 via cif-deposit CGI script.	4348651.cif