Crystallography Open Database

Information card for entry 2241221

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Structure parameters

Chemical name	4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trichloride 2.5-hydrate
Formula	C18 H20 Cl3 N6 O2.5
Calculated formula	C18 H20 Cl3 N6 O2.5
SMILES	[Cl-].[Cl-].[Cl-].O.O.n1c(nc(nc1c1cc[nH+]cc1)c1cc[nH+]cc1)c1cc[nH+]cc1.O
Title of publication	Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tripyridinium trichloride 2.5-hydrate
Authors of publication	Ling, Bo-Kai; Feng, Xiao-Long; Li, Yang; Luan, Tian-Gang
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	o858 - o859
a	10.6042 ± 0.0001 Å
b	14.6447 ± 0.0001 Å
c	27.7906 ± 0.0003 Å
α	90°
β	98.31 ± 0.001°
γ	90°
Cell volume	4270.44 ± 0.07 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0291
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188723 (current)	2016-11-28	cif/2 Fixing some Z values and formulae	2241221.cif 2241221.hkl
181913	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241221.cif 2241221.hkl
169816	2015-10-29	cif/ hkl/ Adding structures of 2241221 via cif-deposit CGI script.	2241221.cif 2241221.hkl