Crystallography Open Database

Information card for entry 4502904

Preview

Coordinates	4502904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N7
Calculated formula	C34 H34 N7
SMILES	[NH+](=c1ccc2c3c1ccc(NCCC)c3ccc2NCCC)CCC.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N
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	15.9946 ± 0.0016 Å
b	9.3589 ± 0.0008 Å
c	19.3134 ± 0.0014 Å
α	90°
β	104.949 ± 0.002°
γ	90°
Cell volume	2793.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1366
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.2226
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	4502904.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502904.cif
37784	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502901, 4502902, 4502903, 4502904, 4502905 via cif-deposit CGI script.	4502904.cif