Crystallography Open Database

Information card for entry 7011329

Preview

Coordinates	7011329.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Al(maltolate)3.0.5H2O
Formula	C18 H16 Al O9.5
Calculated formula	C18 H16 Al O9.5
SMILES	[Al]123(OC4=C(OC=CC4=[O]1)C)(OC1C(=[O]2)C=COC=1C)OC1C(=[O]3)C=COC=1C.O
Title of publication	Rates of solvent exchange in aqueous aluminium(iii)‒maltolate complexes
Authors of publication	Yu, Ping; Phillips, Brian L.; Olmstead, Marilyn M.; Casey, William H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	10
Pages of publication	2119
a	18.3169 ± 0.0007 Å
b	11.5723 ± 0.0005 Å
c	17.6072 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3732.2 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7011329.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011329.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011329.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011329.cif