Crystallography Open Database

Information card for entry 2102183

Preview

Coordinates	2102183.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4,6-tris-(4-chlorophenoxy)-1,3,5-triazine tribromobenzene
Formula	C27 H15 Br3 Cl3 N3 O3
Calculated formula	C27 H15 Br3 Cl3 N3 O3
SMILES	Brc1cc(Br)cc(c1)Br.Clc1ccc(cc1)Oc1nc(nc(n1)Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl
Title of publication	Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene
Authors of publication	Broder, Charlotte K.; Howard, Judith A. K.; Keen, David A.; Wilson, Chick C.; Allen, Frank H.; Jetti, Ram K. R.; Nangia, Ashwini; Desiraju, Gautam R.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	1080 - 1084
a	15.25 ± 0.002 Å
b	15.25 ± 0.002 Å
c	6.8149 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	1372.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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