Crystallography Open Database

Information card for entry 4089104

Preview

Coordinates	4089104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Fe N O4
Calculated formula	C24 H31 Fe N O4
SMILES	[Fe](=C1N(C(C)(CC1(C)C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Cyclic (Alkyl)amino Carbene Based Iron Catalyst for Regioselective Dimerization of Terminal Arylalkynes
Authors of publication	Bhunia, Mrinal; Sahoo, Sumeet R.; Vijaykumar, Gonela; Adhikari, Debashis; Mandal, Swadhin K.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	21
Pages of publication	3775
a	15.7767 ± 0.0005 Å
b	9.8101 ± 0.0002 Å
c	16.6158 ± 0.0005 Å
α	90°
β	116.756 ± 0.004°
γ	90°
Cell volume	2296.3 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0388
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
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
237987 (current)	2019-11-24	cif/ Adding structures of 4089104 via cif-deposit CGI script.	4089104.cif