Crystallography Open Database

Information card for entry 2102184

Preview

Coordinates	2102184.cif
Original IUCr paper	HTML

Structure parameters

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	15.166 ± 0.006 Å
b	15.166 ± 0.006 Å
c	6.743 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1343.2 ± 0.9 Å³
Cell temperature	100 ± 5 K
Ambient diffraction temperature	100 ± 5 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	0.0834
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2121
Weighted residual factors for all reflections included in the refinement	0.2121
Goodness-of-fit parameter for all reflections included in the refinement	1.23
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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