Crystallography Open Database

Information card for entry 1564717

Preview

Coordinates	1564717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H103 Ag Al N4 O2 P
Calculated formula	C66 H103 Ag Al N4 O2 P
SMILES	[Ag]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[N](=C1O[Al]23([O]4c5c(N2c2c(C(C)C)cccc2C(C)C)cc(cc5C(c2c4c(N3c3c(cccc3C(C)C)C(C)C)cc(c2)C(C)(C)C)(C)C)C(C)(C)C)N1C(C)C)C(C)C
Title of publication	Coinage metal aluminyl complexes: probing regiochemistry and mechanism in the insertion and reduction of carbon dioxide
Authors of publication	Aldridge, Simon; McManus, Caitilín; Hicks, Jamie; Goicoechea, Jose M.; Cui, Xianlu; Zhao, Lili; Frenking, Gernot
Journal of publication	Chemical Science
Year of publication	2021
a	14.391 ± 0.0008 Å
b	19.5868 ± 0.0006 Å
c	26.9617 ± 0.0009 Å
α	90°
β	102.038 ± 0.005°
γ	90°
Cell volume	7432.7 ± 0.6 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
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	0.1053
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2628
Weighted residual factors for all reflections included in the refinement	0.276
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
269266 (current)	2021-09-24	cif/ Adding structures of 1564715, 1564716, 1564717, 1564718, 1564719, 1564720, 1564721, 1564722 via cif-deposit CGI script.	1564717.cif