Crystallography Open Database

Information card for entry 7023670

Preview

Coordinates	7023670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H21 Al F27 N
Calculated formula	C44 H21 Al F27 N
SMILES	[AlH](c1c(c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1c1c(c(c(c(c1F)F)F)F)F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(C)[N+](CC)(CC)CC
Title of publication	Activation of H2 using P/Al based frustrated Lewis pairs and reactions with olefins.
Authors of publication	Ménard, Gabriel; Tran, Lina; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	37
Pages of publication	13685 - 13691
a	16.2527 ± 0.0009 Å
b	15.8456 ± 0.0009 Å
c	17.1208 ± 0.0008 Å
α	90°
β	106.582 ± 0.002°
γ	90°
Cell volume	4225.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0972
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
179941 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/36.	7023670.cif
90602	2013-11-18	cif/ Adding structures of 7023670, 7023671, 7023672 via cif-deposit CGI script.	7023670.cif