Crystallography Open Database

Information card for entry 4135596

Preview

Coordinates	4135596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45 F12 Fe N8 P2
Calculated formula	C39 H45 F12 Fe N8 P2
SMILES	[Fe]123([N](CN4C=1N(C=C4)c1c(cc(cc1C)C)C)(CN1C=2N(C=C1)c1c(cc(cc1C)C)C)CN1C=3N(C=C1)c1c(cc(cc1C)C)C)#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Ligand Tailoring Toward an Air-Stable Iron(V) Nitrido Complex.
Authors of publication	Keilwerth, Martin; Grunwald, Liam; Mao, Weiqing; Heinemann, Frank W.; Sutter, Jörg; Bill, Eckhard; Meyer, Karsten
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1458 - 1465
a	17.0881 ± 0.0011 Å
b	16.569 ± 0.0011 Å
c	15.2548 ± 0.001 Å
α	90°
β	94.725 ± 0.003°
γ	90°
Cell volume	4304.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
261468 (current)	2021-02-04	cif/ Adding structures of 4135594, 4135595, 4135596, 4135597 via cif-deposit CGI script.	4135596.cif