Crystallography Open Database

Information card for entry 1545366

Preview

Coordinates	1545366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H59 Mg N3 O
Calculated formula	C42 H59 Mg N3 O
SMILES	[Mg]12(OC=[N]2c2c(cccc2C(C)C)C(C)C)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage
Authors of publication	Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	5
Pages of publication	3529
a	11.59209 ± 0.00014 Å
b	26.2784 ± 0.0003 Å
c	12.80407 ± 0.00016 Å
α	90°
β	91.4753 ± 0.0011°
γ	90°
Cell volume	3899.1 ± 0.08 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	5
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	0.0473
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196332 (current)	2017-05-06	cif/ Updating files of 1545365, 1545366, 1545367, 1545368, 1545369, 1545370 Original log message: Adding full bibliography for 1545365--1545370.cif.	1545366.cif
192695	2017-03-02	cif/ Adding structures of 1545365, 1545366, 1545367, 1545368, 1545369, 1545370 via cif-deposit CGI script.	1545366.cif