Crystallography Open Database

Information card for entry 1549477

Preview

Coordinates	1549477.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dipp-BDIAlH(Ph)
Formula	C35 H47 Al N2
Calculated formula	C35 H47 Al N2
SMILES	[AlH]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1
Title of publication	Room temperature catalytic carbon-hydrogen bond alumination of unactivated arenes: mechanism and selectivity.
Authors of publication	Hooper, Thomas N.; Garçon, Martí; White, Andrew J. P.; Crimmin, Mark R.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	24
Pages of publication	5435 - 5440
a	16.6858 ± 0.0014 Å
b	20.95 ± 0.002 Å
c	9.0089 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3149.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	0.699
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228628 (current)	2019-11-17	cif/ Updating files of 1549475, 1549476, 1549477, 1549478 Original log message: Adding full bibliography for 1549475--1549478.cif.	1549477.cif
208009	2018-05-29	cif/ Adding structures of 1549475, 1549476, 1549477, 1549478 via cif-deposit CGI script.	1549477.cif