Crystallography Open Database

Information card for entry 4504961

Preview

Coordinates	4504961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1,3,5-triiodomesitylene
Chemical name	2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1,3,5-triiodomesitylene
Formula	C51 H33 I9 N6 O6
Calculated formula	C51 H24 I9 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	15.9236 ± 0.0009 Å
b	15.9236 ± 0.0009 Å
c	18.425 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	4046 ± 0.5 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	0.0275
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179584 (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 4/50/49.	4504961.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504961.cif
50078	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504961 via cif-deposit CGI script.	4504961.cif