Information card for entry 7050214

Structure parameters

• Formula: C21 H12 Br3 N3 O3
• Calculated formula: C21 H12 Br3 N3 O3
• SMILES: c1(nc(nc(n1)Oc1ccc(cc1)Br)Oc1ccc(cc1)Br)Oc1ccc(Br)cc1
• Title of publication: Modification of channel structures by fluorination
• Authors of publication: Katharina Reichenbächer; Heike I. Süss; Helen Stoeckli-Evans; Silvia Bracco; Piero Sozzani; Edwin Weber; Jürg Hulliger
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 393 - 397
• a: 23.869 ± 0.002 Å
• b: 23.869 ± 0.002 Å
• c: 6.4684 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3191.5 ± 0.5 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No