Crystallography Open Database

Information card for entry 1550476

Preview

Coordinates	1550476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H87 Al3 O3
Calculated formula	C51 H87 Al3 O3
SMILES	[Al]12345(O[Al]6789(O[Al]%10%11%12%13(O1)[cH]1[c]%10([cH]%11[c]%12([c]%131C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]7([c]8([cH]91)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]2[c]3([c]4([cH]51)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Monomeric Cp3tAl(I): Synthesis, reactivity, and the concept of valence isomerism
Authors of publication	Braunschweig, Holger; Kupfer, Thomas; Hofmann, Alexander; Tröster, Tobias
Journal of publication	Chemical Science
Year of publication	2019
a	14.173 ± 0.009 Å
b	19.091 ± 0.014 Å
c	19.858 ± 0.014 Å
α	90°
β	109.37 ± 0.02°
γ	90°
Cell volume	5069 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1473
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
213055 (current)	2019-01-15	cif/ Adding structures of 1550470, 1550471, 1550472, 1550473, 1550474, 1550475, 1550476, 1550477, 1550478 via cif-deposit CGI script.	1550476.cif