Crystallography Open Database

Information card for entry 4086334

Preview

Coordinates	4086334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H49 Al N2 O
Calculated formula	C33 H49 Al N2 O
SMILES	[Al]12(OCCCC1)[N](=C(C=C(N2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Transition Metal-like Oxidative Addition of C‒F and C‒O Bonds to an Aluminum(I) Center
Authors of publication	Chu, Terry; Boyko, Yaroslav; Korobkov, Ilia; Nikonov, Georgii I.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5363
a	10.9788 ± 0.0002 Å
b	12.4374 ± 0.0003 Å
c	22.7307 ± 0.0005 Å
α	90°
β	98.937 ± 0.001°
γ	90°
Cell volume	3066.14 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
170824 (current)	2015-12-06	cif/ Updating files of 4086334, 4086335, 4086336, 4086337 Original log message: Adding full bibliography for 4086334--4086337.cif.	4086334.cif
170030	2015-11-06	cif/ Adding structures of 4086334, 4086335, 4086336, 4086337 via cif-deposit CGI script.	4086334.cif