Crystallography Open Database

Information card for entry 4130564

Preview

Coordinates	4130564.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holpg01
Formula	C29 H41 Cl Fe N2 O
Calculated formula	C29 H41 Cl Fe N2 O
Title of publication	The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex.
Authors of publication	Bellows, Sarina M.; Arnet, Nicholas A.; Gurubasavaraj, Prabhuodeyara M.; Brennessel, William W.; Bill, Eckhard; Cundari, Thomas R.; Holland, Patrick L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	37
Pages of publication	12112 - 12123
a	8.2811 ± 0.0006 Å
b	16.2945 ± 0.0012 Å
c	20.4576 ± 0.0016 Å
α	90°
β	96.811 ± 0.002°
γ	90°
Cell volume	2741 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0551
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
240972 (current)	2019-11-25	cif/ Adding structures of 4130563, 4130564, 4130565, 4130566, 4130567, 4130568 via cif-deposit CGI script.	4130564.cif