Information card for entry 7207246

Structure parameters

• Formula: C57 H48 Br3 N3
• Calculated formula: C39 H24 Br3 N3
• SMILES: Brc1ccc(c2ccc(c3nc(nc(n3)c3ccc(cc3)c3ccc(Br)cc3)c3ccc(cc3)c3ccc(Br)cc3)cc2)cc1
• Title of publication: New symmetrically substituted 1,3,5-triazines as host compounds for channel-type inclusion formation
• Authors of publication: Berger, Ricarda; Hauser, Jürg; Labat, Gaël; Weber, Edwin; Hulliger, Jürg
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 768
• a: 3.86154 ± 0.00009 Å
• b: 22.1115 ± 0.0007 Å
• c: 27.1691 ± 0.0007 Å
• α: 67.429 ± 0.003°
• β: 88.114 ± 0.002°
• γ: 87.127 ± 0.002°
• Cell volume: 2139.2 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1685
• Residual factor for significantly intense reflections: 0.1229
• Weighted residual factors for significantly intense reflections: 0.3324
• Weighted residual factors for all reflections included in the refinement: 0.3607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No