Crystallography Open Database

Information card for entry 4131685

Preview

Coordinates	4131685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H63 Fe N3
Calculated formula	C76 H63 Fe N3
SMILES	[Fe]1([n]2c(c3c(c4ccccc4)cc(cc3c3ccccc3)c3ccccc3)ccc2=C(c2n1c(c1c(cc(c3ccccc3)cc1c1ccccc1)c1ccccc1)cc2)c1c(cc(cc1C)C)C)Nc1ccc(cc1)C(C)(C)C
Title of publication	Direct Comparison of C-H Bond Amination Efficacy through Manipulation of Nitrogen-Valence Centered Redox: Imido versus Iminyl.
Authors of publication	Wilding, Matthew J. T.; Iovan, Diana A.; Wrobel, Alexandra T.; Lukens, James T.; MacMillan, Samantha N.; Lancaster, Kyle M.; Betley, Theodore A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	41
Pages of publication	14757 - 14766
a	14.694 ± 0.003 Å
b	15.145 ± 0.003 Å
c	16.966 ± 0.004 Å
α	68.051 ± 0.003°
β	84.136 ± 0.003°
γ	79.987 ± 0.003°
Cell volume	3445.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.05 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.165
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2473
Weighted residual factors for all reflections included in the refinement	0.2798
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4131685.cif
241857	2019-11-25	cif/ Adding structures of 4131684, 4131685 via cif-deposit CGI script.	4131685.cif