Crystallography Open Database

Information card for entry 1506368

Preview

Coordinates	1506368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 B F4 N2
Calculated formula	C19 H21 B F4 N2
SMILES	n1(c[n+](cc1)[C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C.[B](F)(F)(F)[F-]
Title of publication	Identification of 1,3-dialkylimidazolium salt supramolecular aggregates in solution.
Authors of publication	Consorti, Crestina S.; Suarez, Paulo A. Z.; de Souza, Roberto F.; Burrow, Robert A.; Farrar, David H.; Lough, Alan J.; Loh, Watson; da Silva, Luis H. M.; Dupont, Jairton
Journal of publication	The journal of physical chemistry. B
Year of publication	2005
Journal volume	109
Journal issue	10
Pages of publication	4341 - 4349
a	10.7207 ± 0.0003 Å
b	10.8545 ± 0.0002 Å
c	15.4841 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1801.85 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506368.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506368.cif
50257	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506368 via cif-deposit CGI script.	1506368.cif