Crystallography Open Database

Information card for entry 7039539

Preview

Coordinates	7039539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H69 Al N2 O
Calculated formula	C53 H69 Al N2 O
SMILES	[Al]1(Oc2c(cc(cc2C(C)(C)C)C)C(C)(C)C)(N(C2=C([NH]1c1c(cccc1C(C)C)C(C)C)c1c3c2cccc3ccc1)c1c(cccc1C(C)C)C(C)C)CC
Title of publication	Unexpected reactivity of an alkylaluminum complex of a non-innocent 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene ligand (dpp-bian).
Authors of publication	Moskalev, M. V.; Lukoyanov, A. N.; Baranov, E. V.; Fedushkin, I. L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	15872 - 15878
a	14.8988 ± 0.0004 Å
b	16.8722 ± 0.0005 Å
c	36.5541 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	9188.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0846
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
188206 (current)	2016-11-08	cif/ Updating files of 7039538, 7039539, 7039540 Original log message: Adding full bibliography for 7039538--7039540.cif.	7039539.cif
183516	2016-06-16	cif/ Adding structures of 7039538, 7039539, 7039540 via cif-deposit CGI script.	7039539.cif