Crystallography Open Database

Information card for entry 7211805

Preview

Coordinates	7211805.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4,6-tris(4-hydroxyphenoxy)-1,3,5-triazine, 4,4'-bipyridine
Chemical name	2,4,6-tris(4-hydroxyphenoxy)-1,3,5-triazine, 4,4'-bipyridine
Formula	C31 H23 N5 O6
Calculated formula	C31 H23 N5 O6
SMILES	O(c1nc(Oc2ccc(O)cc2)nc(Oc2ccc(O)cc2)n1)c1ccc(O)cc1.n1ccc(c2ccncc2)cc1
Title of publication	Hydrogen-bond networks in the binary complexes of trigonal molecules with 4,4′-bipyridine
Authors of publication	Saha, Binoy K.; Bhattacharya, Suman
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2369
a	9.534 ± 0.002 Å
b	10.294 ± 0.003 Å
c	15.627 ± 0.005 Å
α	74.53 ± 0.005°
β	81.411 ± 0.005°
γ	64.073 ± 0.004°
Cell volume	1328.4 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180449 (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 7/21/18.	7211805.cif
92406	2014-01-12	cif/ Adding structures of 7211804, 7211805 via cif-deposit CGI script.	7211805.cif