Crystallography Open Database

Information card for entry 1514619

Preview

Coordinates	1514619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H88 Mg2 N4 O3
Calculated formula	C65 H88 Mg2 N4 O3
SMILES	[Mg]12([O]3C(O1)=[O][Mg]13[N](=C(C)C=C([N]1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)N(C(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
Title of publication	The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry
Authors of publication	Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4383
a	10.8296 ± 0.0002 Å
b	22.4623 ± 0.0002 Å
c	24.9069 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6058.8 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514619.cif
110202	2014-04-18	cif/ Adding structures of 1514619, 1514620, 1514621, 1514622, 1514623, 1514624, 1514625, 1514626, 1514627 via cif-deposit CGI script.	1514619.cif