Information card for entry 2022009

Structure parameters

• Formula: C33 H23 N O
• Calculated formula: C33 H23 N O
• SMILES: Oc1c(c2cccc3cccc(N=C(c4ccccc4)c4ccccc4)c23)c2ccccc2cc1
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 11.1055 ± 0.0001 Å
• b: 11.6712 ± 0.0001 Å
• c: 18.0627 ± 0.0001 Å
• α: 90°
• β: 102.675 ± 0.0003°
• γ: 90°
• Cell volume: 2284.13 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0121
• Residual factor for significantly intense reflections: 0.0115
• Weighted residual factors for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1353
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No