Crystallography Open Database

Information card for entry 4125598

Preview

Coordinates	4125598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H69.64 B F24 Fe N P3 Si
Calculated formula	C70 H69.65 B F24 Fe N P3 Si
Title of publication	N-H Bond Dissociation Enthalpies and Facile H Atom Transfers for Early Intermediates of Fe-N2 and Fe-CN Reductions.
Authors of publication	Rittle, Jonathan; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	3161 - 3170
a	12.9953 ± 0.0009 Å
b	14.3232 ± 0.001 Å
c	20.006 ± 0.0013 Å
α	88.513 ± 0.002°
β	73.783 ± 0.002°
γ	87.956 ± 0.003°
Cell volume	3572.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
193488 (current)	2017-03-04	cif/ Updating files of 4125594, 4125595, 4125596, 4125597, 4125598 Original log message: Adding full bibliography for 4125594--4125598.cif.	4125598.cif
192640	2017-03-01	cif/ Adding structures of 4125594, 4125595, 4125596, 4125597, 4125598 via cif-deposit CGI script.	4125598.cif