Crystallography Open Database

Information card for entry 1550473

Preview

Coordinates	1550473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H68 Al2 N2
Calculated formula	C46 H68 Al2 N2
SMILES	[Al]123456([Al]789%10(N1c1ccccc1)(N2c1ccccc1)[c]1([c]%10([cH]9[c]8([cH]71)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]6([cH]5[c]4([cH]31)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	17.2467 ± 0.0017 Å
b	13.0572 ± 0.0009 Å
c	18.6141 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4191.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1550473.cif