Information card for entry 1573396

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• Title of publication: Structure-Property Relationships to Direct the Dynamic Properties of Acylsemicarbazide-Based Materials
• Authors of publication: Maessen, Stefan; Lekanne Deprez, Siebe; van den Bersselaar, Bart; Vermeeren, Pascal; Heuts, Johan P. A.; Lutz, Martin; Fonseca Guerra, Célia; Palmans, Anja
• Journal of publication: Polymer Chemistry
• Year of publication: 2024
• a: 9.9581 ± 0.0003 Å
• b: 9.1704 ± 0.0003 Å
• c: 27.6575 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2525.68 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No