Crystallography Open Database

Information card for entry 4069661

Preview

Coordinates	4069661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H94 Al2 Ca2 O10
Calculated formula	C44 H94 Al2 Ca2 O10
SMILES	[Ca]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O](C=C)[Ca]([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O]1C=C.[Al](C)(C)(C)C.[Al](C)(C)(C)C
Title of publication	Alkaline-Earth Metal Alkylaluminate Chemistry Revisited
Authors of publication	Michel, Olaf; Meermann, Christian; Törnroos, Karl W.; Anwander, Reiner
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	16
Pages of publication	4783
a	8.8759 ± 0.0009 Å
b	12.5718 ± 0.0013 Å
c	12.6784 ± 0.0013 Å
α	107.515 ± 0.002°
β	90.132 ± 0.002°
γ	97.781 ± 0.002°
Cell volume	1335.3 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1999
Residual factor for significantly intense reflections	0.15
Weighted residual factors for significantly intense reflections	0.3453
Weighted residual factors for all reflections included in the refinement	0.3705
Goodness-of-fit parameter for all reflections included in the refinement	1.2
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
178585 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/96.	4069661.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069661.cif
40379	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069656, 4069657, 4069658, 4069659, 4069660, 4069661 via cif-deposit CGI script.	4069661.cif