Crystallography Open Database

Information card for entry 1550477

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Coordinates	1550477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 Al2 Cl2
Calculated formula	C21 H38 Al2 Cl2
SMILES	Cl[Al]([Al]1234[c]5([cH]1[c]2([c]3([cH]45)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Cl)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	9.8915 ± 0.0004 Å
b	21.5331 ± 0.0009 Å
c	11.5146 ± 0.0005 Å
α	90°
β	90.457 ± 0.001°
γ	90°
Cell volume	2452.47 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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