Crystallography Open Database

Information card for entry 1554382

Preview

Coordinates	1554382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H66 Mg2 N4
Calculated formula	C50 H66 Mg2 N4
SMILES	[Mg]1(N(C(=CC(=[N]1c1ccc(cc1C)C)C)C)c1c(cccc1C(C)C)C(C)C)[Mg]1N(C(=CC(=[N]1c1ccc(cc1C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Unsymmetrical β-diketiminate magnesium(i) complexes: syntheses and application in catalytic hydroboration of alkyne, nitrile and carbonyl compounds
Authors of publication	Li, Jia; Luo, Man; Sheng, Xingchao; Hua, Haiming; Yao, Weiwei; Pullarkat, Sumod A.; Xu, Li; Ma, Mengtao
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	24
Pages of publication	3538
a	12.5799 ± 0.0011 Å
b	19.2069 ± 0.0016 Å
c	20.3357 ± 0.0017 Å
α	90°
β	102.473 ± 0.002°
γ	90°
Cell volume	4797.6 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.0853
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1554382.cif
237180	2019-11-24	cif/ Adding structures of 1554381, 1554382, 1554383, 1554384, 1554385, 1554386, 1554387, 1554388, 1554389, 1554390, 1554391 via cif-deposit CGI script.	1554382.cif