Crystallography Open Database

Information card for entry 1565066

Preview

Coordinates	1565066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H90 Al2 Cr N4 O9
Calculated formula	C74 H90 Al2 Cr N4 O9
SMILES	[Cr](C#[O])(=C1C2O[Al]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(C(C)C)cccc3C(C)C)C(=O)C=2O[Al]2(O1)[N](c1c(C(C)C)cccc1C(C)C)=C(C=C(C)N2c1c(C(C)C)cccc1C(C)C)C)(C#[O])(C#[O])(C#[O])C#[O].c1(ccccc1)C
Title of publication	Reactions of Aluminium(I) with Transition Metal Carbonyls: Scope, Mechanism and Selectivity of CO Homologation
Authors of publication	Crimmin, Mark Richard; Kong, Richard Y.; Batuecas, Maria
Journal of publication	Chemical Science
Year of publication	2021
a	15.2826 ± 0.0005 Å
b	21.3743 ± 0.0009 Å
c	21.5531 ± 0.0008 Å
α	90°
β	92.741 ± 0.003°
γ	90°
Cell volume	7032.4 ± 0.5 Å³
Cell temperature	173 ± 0.3 K
Ambient diffraction temperature	173 ± 0.3 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
270109 (current)	2021-10-29	cif/ Adding structures of 1565062, 1565063, 1565064, 1565065, 1565066, 1565067, 1565068, 1565069, 1565070, 1565071, 1565072 via cif-deposit CGI script.	1565066.cif