Crystallography Open Database

Information card for entry 4500039

Preview

Coordinates	4500039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H49 N15 O6 S4
Calculated formula	C26 H49 N15 O6 S4
SMILES	c1(c(c(c(c(c1C)c1nc(N)nc(N)n1)C)c1nc(N)nc(N)n1)C)c1nc(N)nc(N)n1.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O.O
Title of publication	Engineering Hydrogen-Bonded Molecular Crystals Built from 1,3,5-Substituted Derivatives of Benzene: 6,6',6''-(1,3,5-Phenylene)tris-1,3,5-triazine-2,4-diamines
Authors of publication	Fatima Helzy; Thierry Maris; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2008
Journal volume	8
Pages of publication	1547 - 1553
a	11.905 ± 0.005 Å
b	12.714 ± 0.005 Å
c	27.347 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	4139 ± 3 Å³
Cell temperature	226 ± 2 K
Ambient diffraction temperature	226 ± 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	0.0931
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179531 (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 4/50/00.	4500039.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500039.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500039.cif
26779	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500039, 4500040, 4500041 via cif-deposit CGI script.	4500039.cif