Crystallography Open Database

Information card for entry 4504959

Preview

Coordinates	4504959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1-methylnapthalene
Chemical name	2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1-methylnapthalene
Formula	C53 H34 I6 N6 O6
Calculated formula	C53.02 H24 I6 N6 O6
Title of publication	Halogen Trimer-Mediated Hexagonal Host Framework of 2,4,6-Tris(4-halophenoxy)-1,3,5-triazine. Supramolecular Isomerism from Hexagonal Channel (X = Cl, Br) to Cage Structure (X = I)
Authors of publication	Saha, Binoy K.; Jetti, Ram K. R.; Reddy, L. Sreenivas; Aitipamula, Srinivasulu; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	3
Pages of publication	887
a	15.583 ± 0.0006 Å
b	15.583 ± 0.0006 Å
c	18.3563 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	3860.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0223
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4504959.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504959.cif
50076	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504959 via cif-deposit CGI script.	4504959.cif