Crystallography Open Database

Information card for entry 1550478

Preview

Coordinates	1550478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Al3 Br3
Calculated formula	C34 H58 Al3 Br3
SMILES	Br[Al]1234([Al](Br)(Br)[Al]5678[c]9([cH]8[c]7([c]6([cH]59)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]5([cH]1[c]2([cH]3[c]45C(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	10.1424 ± 0.0016 Å
b	38.371 ± 0.007 Å
c	10.1825 ± 0.0019 Å
α	90°
β	105.719 ± 0.013°
γ	90°
Cell volume	3814.6 ± 1.2 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	0.0331
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1550478.cif