Information card for entry 7151114

Structure parameters

• Formula: C15 H11 Br
• Calculated formula: C15 H11 Br
• SMILES: C1=C(Cc2ccccc12)c1ccc(cc1)Br
• Title of publication: Joining the rings: the preparation of 2- and 3-indenyl-triptycenes, and curious related processes.
• Authors of publication: Nikitin, Kirill; Müller-Bunz, Helge; Ortin, Yannick; McGlinchey, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 1952 - 1960
• a: 11.407 ± 0.002 Å
• b: 9.859 ± 0.002 Å
• c: 10.146 ± 0.002 Å
• α: 90°
• β: 96.153 ± 0.006°
• γ: 90°
• Cell volume: 1134.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No