Crystallography Open Database

Information card for entry 4504955

Preview

Coordinates	4504955.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, dichloromethane
Chemical name	2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, dichloromethane
Formula	C43 H26 Cl2 I6 N6 O6
Calculated formula	C43.02 H26.04 Cl1.98 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	15.7177 ± 0.0005 Å
b	15.7177 ± 0.0005 Å
c	18.9157 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	4047 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	4504955.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504955.cif
50072	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504955 via cif-deposit CGI script.	4504955.cif