Crystallography Open Database

Information card for entry 4082649

Preview

Coordinates	4082649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H53 Al F2 P2
Calculated formula	C54 H53 Al F2 P2
SMILES	[P+]1(/C(=C\c2ccccc2)[Al](C(C)(C)C)(C(C)(C)C)C(P(c2ccccc2)c2ccccc2)=C1c1ccccc1)(c1ccccc1)c1ccccc1.Fc1c(F)cccc1
Title of publication	Al/P-Based Frustrated Lewis Pairs: Limitations of Their Synthesis by Hydroalumination and Formation of Dialkylaluminum Hydride Adducts
Authors of publication	Uhl, Werner; Appelt, Christian; Backs, Jana; Westenberg, Hauke; Wollschläger, Agnes; Tannert, Jens
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1212
a	9.514 ± 0.0003 Å
b	11.3419 ± 0.0003 Å
c	23.2264 ± 0.0007 Å
α	93.395 ± 0.002°
β	96.178 ± 0.002°
γ	114.077 ± 0.002°
Cell volume	2260.22 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.2152
Weighted residual factors for all reflections included in the refinement	0.2225
Goodness-of-fit parameter for all reflections included in the refinement	1.42
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178715 (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 4/08/26.	4082649.cif
106754	2014-03-16	cif/ Adding structures of 4082649 via cif-deposit CGI script.	4082649.cif