Crystallography Open Database

Information card for entry 4075761

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Coordinates	4075761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Al Cl I N2
Calculated formula	C29 H41 Al Cl I N2
SMILES	[Al]1(I)(Cl)[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Stepwise Hydrolysis of Aluminum Chloride Iodide LAlClI (L = HC[(CMe)(NAr)]2, Ar = 2,6-iPr2C6H3) in the Presence ofN-Heterocyclic Carbene as Hydrogen Halide Acceptor†
Authors of publication	Zhu, Hongping; Chai, Jianfang; He, Cheng; Bai, Guangcai; Roesky, Herbert W.; Jancik, Vojtech; Schmidt, Hans-Georg; Noltemeyer, Mathias
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	3
Pages of publication	380
a	12.5936 ± 0.0007 Å
b	19.4927 ± 0.0009 Å
c	13.5024 ± 0.0008 Å
α	90°
β	116.473 ± 0.004°
γ	90°
Cell volume	2967.1 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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