Crystallography Open Database

Information card for entry 4127607

Preview

Coordinates	4127607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H70 Mg2 N6
Calculated formula	C53 H70 Mg2 N6
SMILES	[Mg]1(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)=C1N(C)C(C)=C(N1C)C.[Mg]1N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)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	12.7134 ± 0.0009 Å
b	12.8099 ± 0.001 Å
c	33.101 ± 0.003 Å
α	86.539 ± 0.002°
β	79.62 ± 0.002°
γ	72.556 ± 0.002°
Cell volume	5058.5 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.198
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
220819 (current)	2019-11-02	cif/ Adding structures of 4127607 via cif-deposit CGI script.	4127607.cif