Crystallography Open Database

Information card for entry 1565070

Preview

Coordinates	1565070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H90 Al2 Mo N4 O9
Calculated formula	C74 H90 Al2 Mo N4 O9
SMILES	[Al]12(OC3C(=[O][Al]4(OC=3C2=O)N(c2c(C(C)C)cccc2C(C)C)C(=CC(=[N]4c2c(cccc2C(C)C)C(C)C)C)C)[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(C(C)C)cccc1C(C)C.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	15.5122 ± 0.0005 Å
b	12.6927 ± 0.0003 Å
c	36.0314 ± 0.0009 Å
α	90°
β	96.194 ± 0.003°
γ	90°
Cell volume	7052.9 ± 0.3 Å³
Cell temperature	173.05 ± 0.1 K
Ambient diffraction temperature	173.05 ± 0.1 K
Number of distinct elements	6
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	0.0578
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
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.	1565070.cif