Crystallography Open Database

Information card for entry 4125624

Preview

Coordinates	4125624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Fe N4 O2
Calculated formula	C20 H24 Fe N4 O2
SMILES	[Fe]1([N](c2c(C)cccc2C)=C(C(C)=[N]1c1c(C)cccc1C)C)(N=O)N=O
Title of publication	{Fe(NO)2}(9) Dinitrosyl Iron Complex Acting as a Vehicle for the NO Radical.
Authors of publication	Ke, Chun-Hung; Chen, Chien-Hong; Tsai, Ming-Li; Wang, Hsuan-Chi; Tsai, Fu-Te; Chiang, Yun-Wei; Shih, Wei-Chih; Bohle, D. Scott; Liaw, Wen-Feng
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	1
Pages of publication	67 - 70
a	26.6275 ± 0.0007 Å
b	26.6275 ± 0.0007 Å
c	14.9233 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	9163.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
288469 (current)	2023-12-21	Removed extra trailing star ('*') symbols from the '_shelx_hkl_checksum' data item values in entries 4125624, 4125625, 4125627, 4125629. This modification resulted in a correct checksum values.	4125624.cif
193027	2017-03-04	cif/ Adding structures of 4125624, 4125625, 4125626, 4125627, 4125628, 4125629, 4125630 via cif-deposit CGI script.	4125624.cif