Crystallography Open Database

Information card for entry 7118809

Preview

Coordinates	7118809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Br2 Cl6 Fe N2 P2
Calculated formula	C36 H40 Br2 Cl6 Fe N2 P2
SMILES	Br[Fe]123(Br)[P](CCC[N]2=C(C(=[N]3CCC[P]1(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Two-step C-H, C-P bond activation at an α-diimine iron dinitrogen complex.
Authors of publication	Ghosh, Chandrani; Groy, Thomas L.; Bowman, Amanda C.; Trovitch, Ryan J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	24
Pages of publication	4553 - 4556
a	10.6315 ± 0.0018 Å
b	25.473 ± 0.004 Å
c	14.959 ± 0.003 Å
α	90°
β	90.028 ± 0.003°
γ	90°
Cell volume	4051.1 ± 1.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.0382
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
181548 (current)	2016-04-05	cif/ Updating files of 7118809, 7118810, 7118811 Original log message: Adding full bibliography for 7118809--7118811.cif.	7118809.cif
177024	2016-02-27	cif/ Adding structures of 7118809, 7118810, 7118811 via cif-deposit CGI script.	7118809.cif