Crystallography Open Database

Information card for entry 4129687

Preview

Coordinates	4129687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H53 Fe N3
Calculated formula	C38 H53 Fe N3
SMILES	[Fe](=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)(=Nc1c(cc(cc1C)C)C)=Nc1c(cc(cc1C)C)C
Title of publication	Three-coordinate iron(IV) bisimido complexes with aminocarbene ligation: synthesis, structure, and reactivity.
Authors of publication	Wang, Lei; Hu, Lianrui; Zhang, Hezhong; Chen, Hui; Deng, Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	44
Pages of publication	14196 - 14207
a	9.4941 ± 0.0013 Å
b	21.473 ± 0.003 Å
c	17.33 ± 0.002 Å
α	90°
β	102.524 ± 0.003°
γ	90°
Cell volume	3448.9 ± 0.8 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
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	0.1203
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
240361 (current)	2019-11-25	cif/ Adding structures of 4129687, 4129688, 4129689, 4129690, 4129691, 4129692 via cif-deposit CGI script.	4129687.cif