Crystallography Open Database

Information card for entry 1550471

Preview

Coordinates	1550471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Al2 Br2
Calculated formula	C34 H58 Al2 Br2
SMILES	Br[Al]1([Al]2345[c]6([cH]2[c]3([c]4([cH]56)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Br)[c]2(cc(c([cH]12)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	19.582 ± 0.006 Å
b	8.479 ± 0.002 Å
c	21.301 ± 0.008 Å
α	90°
β	93.33 ± 0.02°
γ	90°
Cell volume	3530.8 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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.	1550471.cif