Crystallography Open Database

Information card for entry 1549707

Preview

Coordinates	1549707.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(IV)-nitroxyl
Chemical name	[Fe(NO)(TAML)]-
Formula	C47 H52 Fe N5 O6 P
Calculated formula	C47 H52 Fe N5 O6 P
SMILES	[Fe]123(N4C(=O)C(N2C(=O)C(C(=O)N3C(C(=O)N1c1c4cccc1)(C)C)(C)C)(C)C)N=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
Title of publication	A mononuclear nonheme {FeNO}<sup>6</sup> complex: synthesis and structural and spectroscopic characterization.
Authors of publication	Hong, Seungwoo; Yan, James J.; Karmalkar, Deepika G.; Sutherlin, Kyle D.; Kim, Jin; Lee, Yong-Min; Goo, Yire; Mascharak, Pradip K.; Hedman, Britt; Hodgson, Keith O.; Karlin, Kenneth D.; Solomon, Edward I.; Nam, Wonwoo
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	34
Pages of publication	6952 - 6960
a	12.7848 ± 0.0008 Å
b	13.0223 ± 0.0008 Å
c	13.1304 ± 0.0009 Å
α	93.792 ± 0.003°
β	92.468 ± 0.003°
γ	90.347 ± 0.003°
Cell volume	2179.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
228847 (current)	2019-11-17	cif/ Updating files of 1549707, 1549708 Original log message: Adding full bibliography for 1549707--1549708.cif.	1549707.cif
209140	2018-07-20	cif/ Adding structures of 1549707, 1549708 via cif-deposit CGI script.	1549707.cif