Crystallography Open Database

Information card for entry 4127263

Preview

Coordinates	4127263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H138 B Fe N2 O6 P3
Calculated formula	C101 H138 B Fe N2 O6 P3
SMILES	[Fe]123([P](c4cc(c(OC)c(c4)C(C)C)C(C)C)(c4cc(c(OC)c(c4)C(C)C)C(C)C)c4c(cccc4)[B]3(c3ccccc3[P]2(c2cc(c(OC)c(c2)C(C)C)C(C)C)c2cc(c(OC)c(c2)C(C)C)C(C)C)c2c([P]1(c1cc(c(OC)c(c1)C(C)C)C(C)C)c1cc(c(OC)c(c1)C(C)C)C(C)C)cccc2)[N]#N.C(CC)CC
Title of publication	Characterization of the Earliest Intermediate of Fe-N<sub>2</sub> Protonation: CW and Pulse EPR Detection of an Fe-NNH Species and Its Evolution to Fe-NNH<sub>2</sub><sup/>.
Authors of publication	Nesbit, Mark A.; Oyala, Paul H.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8116 - 8127
a	11.8779 ± 0.0008 Å
b	14.7827 ± 0.0009 Å
c	27.0968 ± 0.0017 Å
α	86.055 ± 0.003°
β	81.569 ± 0.003°
γ	89.245 ± 0.003°
Cell volume	4695.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1263
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
223194 (current)	2019-11-04	cif/ Updating files of 4127262, 4127263 Original log message: Adding full bibliography for 4127262--4127263.cif.	4127263.cif
215144	2019-05-15	cif/ Adding structures of 4127262, 4127263 via cif-deposit CGI script.	4127263.cif