Crystallography Open Database

Information card for entry 7122397

Preview

Coordinates	7122397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H63 Cl Fe P3
Calculated formula	C36.5 H63 Cl Fe P3
Title of publication	Triphos-Fe dinitrogen and dinitrogen-hydride complexes: relevance to catalytic N<sub>2</sub> reductions.
Authors of publication	Cavaillé, Anthony; Joyeux, Benjamin; Saffon-Merceron, Nathalie; Nebra, Noel; Fustier-Boutignon, Marie; Mézailles, Nicolas
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	84
Pages of publication	11953 - 11956
a	11.2863 ± 0.0004 Å
b	28.1832 ± 0.001 Å
c	23.9028 ± 0.0008 Å
α	90°
β	102.292 ± 0.001°
γ	90°
Cell volume	7428.8 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0814
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
228482 (current)	2019-11-17	cif/ Updating files of 7122394, 7122395, 7122396, 7122397 Original log message: Adding full bibliography for 7122394--7122397.cif.	7122397.cif
211220	2018-09-29	cif/ Adding structures of 7122394, 7122395, 7122396, 7122397 via cif-deposit CGI script.	7122397.cif