Crystallography Open Database

Information card for entry 4131684

Preview

Coordinates	4131684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H62 Fe N3
Calculated formula	C76 H62 Fe N3
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	42.4313 ± 0.0018 Å
b	42.4313 ± 0.0018 Å
c	15.8882 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	28605 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1467
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.2592
Weighted residual factors for all reflections included in the refinement	0.2799
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
241857 (current)	2019-11-25	cif/ Adding structures of 4131684, 4131685 via cif-deposit CGI script.	4131684.cif