Crystallography Open Database

Information card for entry 4084517

Preview

Coordinates	4084517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H79 Al
Calculated formula	C58 H79 Al
SMILES	[Al](c1c(c(cc(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(CCc1ccccc1)CCc1ccccc1
Title of publication	Hydroalumination of Alkenes and Alkynes by Primary Aluminum Hydrides under Mild Conditions
Authors of publication	Fettinger, James C.; Gray, Paul A.; Melton, Christopher E.; Power, Philip P.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	6232
a	19.5345 ± 0.0019 Å
b	12.6324 ± 0.0012 Å
c	25.479 ± 0.003 Å
α	90°
β	104.65 ± 0.0013°
γ	90°
Cell volume	6083 ± 1.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178734 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/45.	4084517.cif
127196	2014-11-12	cif/ Updating files of 4084515, 4084516, 4084517, 4084518, 4084519, 4084520, 4084521 Original log message: Adding full bibliography for 4084515--4084521.cif.	4084517.cif
125473	2014-10-16	cif/ Adding structures of 4084515, 4084516, 4084517, 4084518, 4084519, 4084520, 4084521 via cif-deposit CGI script.	4084517.cif