Crystallography Open Database

Information card for entry 2236403

Preview

Coordinates	2236403.cif
Original IUCr paper	HTML

Structure parameters

Common name	6-Benzyl-2-methyl-1,3-bis(pentafluorophenyl)-1,3,6,2-triazaalumocane
Chemical name	[<i>N</i>-Benzyl-<i>N</i>,<i>N</i>-bis(pentafluorophenylanide)ethyl]amine -methylaluminium(III)
Formula	C24 H18 Al F10 N3
Calculated formula	C24 H18 Al F10 N3
SMILES	[Al]12(N(CC[N]2(Cc2ccccc2)CCN1c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C
Title of publication	6-Benzyl-2-methyl-1,3-bis(pentafluorophenyl)-1,3,6,2-triazaalumocane
Authors of publication	Kireenko, Marina M.; Zaitsev, Kirill V.; Churakov, Andrei V.; Zaitseva, Galina S.; Karlov, Sergey S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	m1385 - m1386
a	7.953 ± 0.0014 Å
b	33.577 ± 0.006 Å
c	8.7247 ± 0.0015 Å
α	90°
β	100.809 ± 0.002°
γ	90°
Cell volume	2288.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2236403.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2236403.cif
69973	2012-12-21	cif/ Adding structures of 2236403 via cif-deposit CGI script.	2236403.cif