Crystallography Open Database

Information card for entry 4127604

Preview

Coordinates	4127604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H62 Mg2 N6
Calculated formula	C49 H62 Mg2 N6
SMILES	[Mg]1([N](=C(C)C=C(N1c1c(cccc1C)C)C)c1c(cccc1C)C)([Mg]1N(C(=CC(=[N]1c1c(cccc1C)C)C)C)c1c(cccc1C)C)=C1N(C)C(C)=C(N1C)C
Title of publication	Reductive Trimerization of CO to the Deltate Dianion Using Activated Magnesium(I) Compounds.
Authors of publication	Yuvaraj, K.; Douair, Iskander; Paparo, Albert; Maron, Laurent; Jones, Cameron
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	22
Pages of publication	8764 - 8768
a	12.5299 ± 0.0002 Å
b	27.8387 ± 0.0004 Å
c	13.9241 ± 0.0002 Å
α	90°
β	107.969 ± 0.002°
γ	90°
Cell volume	4620.05 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0641
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
220816 (current)	2019-11-02	cif/ Adding structures of 4127604 via cif-deposit CGI script.	4127604.cif