Information card for entry 4519366

Structure parameters

• Formula: C12 H9 N O
• Calculated formula: C12 H9 N O
• Title of publication: Molecular Packing of Phenoxazine: A Combined Single-Crystal/Crystal Structure Prediction Study
• Authors of publication: Kaltenegger, Martin; Delaive, Louis; Gali, Sai Manoj; Brocorens, Patrick; Werzer, Oliver; Riegler, Hans; Geerts, Yves Henri; Lazzaroni, Roberto; Resel, Roland; Liu, Jie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2022
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 1548 - 1553
• a: 9.335 ± 0.0019 Å
• b: 5.768 ± 0.0012 Å
• c: 8.261 ± 0.0016 Å
• α: 90°
• β: 103.17 ± 0.03°
• γ: 90°
• Cell volume: 433.11 ± 0.16 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: 0.0587
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No