Crystallography Open Database

Information card for entry 4502902

Preview

Coordinates	4502902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H33 B F4 N3 O
Calculated formula	C22 H30 B F4 N3 O
SMILES	[B](F)(F)(F)[F-].c12c3ccc(NC(C)C)c1ccc(c2C=CC3=[NH+]C(C)C)NC(C)C.O
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	16.693 ± 0.007 Å
b	16.693 ± 0.007 Å
c	16.693 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4652 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1788
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71075 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.	4502902.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502902.cif
37784	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502901, 4502902, 4502903, 4502904, 4502905 via cif-deposit CGI script.	4502902.cif