Crystallography Open Database

Information card for entry 1567445

Preview

Coordinates	1567445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H67 Fe N3
Calculated formula	C42 H67 Fe N3
SMILES	[Fe]1(N(c2c(cccc2C(C)C)C(C)C)C(C)(C)C)N(c2c(cccc2C(C)C)C(C)C)C(C)(C)C[NH]1C12CC3CC(C1)CC(C2)C3
Title of publication	Stabilization of a high-spin three-coordinate Fe(iii) imidyl complex by radical delocalization
Authors of publication	Yang, Po-Chun; Yu, Kuan-Po; Hsieh, Chi-Tien; Zou, Junjie; Fang, Chia-Te; Liu, Hsin-Kuan; Pao, Chih-Wen; Deng, Liang; Cheng, Mu-Jeng; Lin, Chun-Yi
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9637 - 9643
a	9.9409 ± 0.001 Å
b	36.563 ± 0.004 Å
c	10.6275 ± 0.0011 Å
α	90°
β	95.047 ± 0.003°
γ	90°
Cell volume	3847.8 ± 0.7 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
277659 (current)	2022-09-06	cif/ Updating files of 1567442, 1567443, 1567444, 1567445 Original log message: Adding full bibliography for 1567442--1567445.cif.	1567445.cif
277174	2022-08-10	cif/ Adding structures of 1567442, 1567443, 1567444, 1567445 via cif-deposit CGI script.	1567445.cif