Crystallography Open Database

Information card for entry 1549475

Preview

Coordinates	1549475.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(Mes-BDIAl)HPd(PCy3)]2
Formula	C82 H126 Al2 N4 P2 Pd2
Calculated formula	C82 H126 Al2 N4 P2 Pd2
SMILES	[Pd]12([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)[Al]3([Pd]4([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)[Al]51([N](=C(C=C(N5c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[H]4)([N](=C(C=C(N3c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[H]2
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	12.8924 ± 0.0006 Å
b	13.4295 ± 0.0006 Å
c	13.7975 ± 0.0006 Å
α	110.488 ± 0.004°
β	112.313 ± 0.004°
γ	100.712 ± 0.004°
Cell volume	1925.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
228628 (current)	2019-11-17	cif/ Updating files of 1549475, 1549476, 1549477, 1549478 Original log message: Adding full bibliography for 1549475--1549478.cif.	1549475.cif
208009	2018-05-29	cif/ Adding structures of 1549475, 1549476, 1549477, 1549478 via cif-deposit CGI script.	1549475.cif