Information card for entry 2109075

Structure parameters

• Common name: triptycene
• Formula: C20 H14
• Calculated formula: C20 H14
• SMILES: C12c3c(C(c4c1cccc4)c1c2cccc1)cccc3
• Title of publication: New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations
• Authors of publication: Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 8.1019 ± 0.0013 Å
• b: 8.1922 ± 0.0013 Å
• c: 20.442 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1356.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for significantly intense reflections: 4.38
• Goodness-of-fit parameter for all reflections included in the refinement: 4.39
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes