Crystallography Open Database

Information card for entry 4502901

Preview

Coordinates	4502901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 B F4 N3
Calculated formula	C22 H30 B F4 N3
SMILES	[NH+](=c1ccc2c3c1ccc(NCCC)c3ccc2NCCC)CCC.[B](F)(F)(F)[F-]
Title of publication	Intermolecular Hydrogen-Bond Networks and Physical Properties of BF4‒and TCNQ•‒Salts of Three-Fold Symmetric Tris(alkylamino)phenalenyliums
Authors of publication	Murata, Tsuyoshi; Miyazaki, Eigo; Yokoyama, Takuji; Nakasuji, Kazuhiro; Morita, Yasushi
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	804
a	16.244 ± 0.015 Å
b	16.73 ± 0.007 Å
c	8.65 ± 0.003 Å
α	90°
β	105.23 ± 0.07°
γ	90°
Cell volume	2268 ± 3 Å³
Cell temperature	288 ± 2 K
Ambient diffraction temperature	288 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2271
Weighted residual factors for all reflections included in the refinement	0.2272
Goodness-of-fit parameter for all reflections included in the refinement	1.213
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
179560 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/29.	4502901.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502901.cif
37784	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502901, 4502902, 4502903, 4502904, 4502905 via cif-deposit CGI script.	4502901.cif