Crystallography Open Database

Information card for entry 1564719

Preview

Coordinates	1564719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H105 Ag Ga N2 O P
Calculated formula	C73 H105 Ag Ga N2 O P
SMILES	[Ag]([Ga]12[O]3c4c(N1c1c(C(C)C)cccc1C(C)C)cc(cc4C(c1c3c(N2c2c(cccc2C(C)C)C(C)C)cc(c1)C(C)(C)C)(C)C)C(C)(C)C)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Cc1ccccc1.Cc1ccccc1
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	12.804 ± 0.0006 Å
b	14.3764 ± 0.0005 Å
c	20.7258 ± 0.0007 Å
α	82.027 ± 0.003°
β	72.271 ± 0.003°
γ	70.022 ± 0.004°
Cell volume	3412.7 ± 0.3 Å³
Cell temperature	150.03 ± 0.13 K
Ambient diffraction temperature	150.03 ± 0.13 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
269266 (current)	2021-09-24	cif/ Adding structures of 1564715, 1564716, 1564717, 1564718, 1564719, 1564720, 1564721, 1564722 via cif-deposit CGI script.	1564719.cif