Crystallography Open Database

Information card for entry 4130567

Preview

Coordinates	4130567.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holpg14
Formula	C62 H76 Fe2 N6
Calculated formula	C62 H76 Fe2 N6
SMILES	CC1=CC(C)=[N]([Fe]23(N1c1c(cccc1CC)CC)N(c1ccccc1)[Fe]12([N](c2c(cccc2CC)CC)=C(C)C=C(C)N1c1c(cccc1CC)CC)N3c1ccccc1)c1c(cccc1CC)CC
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	12.1883 ± 0.0011 Å
b	14.4703 ± 0.0013 Å
c	14.9963 ± 0.0014 Å
α	90°
β	91.732 ± 0.002°
γ	90°
Cell volume	2643.7 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0907
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
240972 (current)	2019-11-25	cif/ Adding structures of 4130563, 4130564, 4130565, 4130566, 4130567, 4130568 via cif-deposit CGI script.	4130567.cif