Information card for entry 2109074

Structure parameters

• Formula: C20 H14
• Calculated formula: C20 H14
• 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: 8.0808 ± 0.0003 Å
• b: 8.1662 ± 0.0003 Å
• c: 20.3821 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1345 ± 0.09 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: 0.0301
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes