Crystallography Open Database

Information card for entry 4500041

Preview

Coordinates	4500041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H57 N15 O7 S4
Calculated formula	C29 H57 N15 O7 S4
SMILES	c1(c2nc(nc(n2)N)N)c(CC)c(c2nc(nc(n2)N)N)c(CC)c(c2nc(nc(n2)N)N)c1CC.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O.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	11.8963 ± 0.0002 Å
b	13.2249 ± 0.0003 Å
c	14.5323 ± 0.0002 Å
α	90°
β	102.435 ± 0.001°
γ	90°
Cell volume	2232.69 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.2134
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	4500041.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500041.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500041.cif
26779	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500039, 4500040, 4500041 via cif-deposit CGI script.	4500041.cif