Crystallography Open Database

Information card for entry 7216096

Preview

Coordinates	7216096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N6 O6
Calculated formula	C24 H12 N6 O3
SMILES	c1(nc(nc(n1)Oc1ccc(cc1)C#N)Oc1ccc(cc1)C#N)Oc1ccc(cc1)C#N
Title of publication	2,4,6-Tris(4-cyanophenoxy)-1,3,5-triazine (CNPOT): Trigonal synthons in crystal engineering
Authors of publication	Süss, Heike I.; Neels, Antonia; Hulliger, J.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	61
Pages of publication	370
a	15.393 ± 0.004 Å
b	15.393 ± 0.004 Å
c	6.6615 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	1366.9 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.0963
Weighted residual factors for significantly intense reflections	0.259
Weighted residual factors for all reflections included in the refinement	0.2771
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180491 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60.	7216096.cif
114340	2014-05-23	cif/ Adding structures of 7216096 via cif-deposit CGI script.	7216096.cif