Crystallography Open Database

Information card for entry 7712000

7711999 << 7712000 >> 7712001

Preview

Coordinates	7712000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 Al O4 S
Calculated formula	C12 H21 Al O4 S
SMILES	S(=[O][Al](Oc1c(OC)cccc1OC)(C)C)(C)C
Title of publication	σ-Hole triel bonds in aluminium derivatives.
Authors of publication	Tabernero, Vanessa; Teresa Muñoz, M; Palenzuela, Miguel; Gomila, Rosa M.; Frontera, Antonio; Mosquera, Marta E. G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	3
Pages of publication	551 - 555
a	14.2726 ± 0.0017 Å
b	12.0903 ± 0.0017 Å
c	17.953 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3098 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0987
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
283337 (current)	2023-05-05	cif/ Updating files of 7712000 Original log message: Adding full bibliography for 7712000.cif.	7712000.cif
279999	2022-12-22	cif/ Adding structures of 7712000 via cif-deposit CGI script.	7712000.cif