Information card for entry 7151115

Structure parameters

• Formula: C29 H20
• Calculated formula: C29 H20
• SMILES: C1=CC=C[C@@]23c4ccccc4[C@@H](C(=C12)c1c2c(cc4ccccc14)cccc2)C3.C1=CC=C[C@]23c4ccccc4[C@H](C(=C12)c1c2c(cc4ccccc14)cccc2)C3
• 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: 11.2911 ± 0.0008 Å
• b: 8.3652 ± 0.0006 Å
• c: 20.6135 ± 0.0015 Å
• α: 90°
• β: 100.741 ± 0.002°
• γ: 90°
• Cell volume: 1912.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No