Crystallography Open Database

Information card for entry 1554389

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Structure parameters

Formula	C68 H96 B2 Mg2 N4 O6
Calculated formula	C68 H96 B2 Mg2 N4 O6
SMILES	B1([O]2[Mg]3([N](=C(C)C=C(N3c3c(cccc3C(C)C)C(C)C)C)c3c(cccc3C)C)[O](B3OC(C)(C)C(O3)(C)C)[Mg]32[N](=C(C)C=C(N3c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C)C)OC(C)(C)C(O1)(C)C.c1ccccc1
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	13.2295 ± 0.0008 Å
b	13.2295 ± 0.0008 Å
c	19.2267 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3365.1 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.1547
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554389.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.	1554389.cif