Information card for entry 1573396

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: O=C(Nc1ccccc1)NNC(=O)c1ccccc1
• Title of publication: Structure-property relationships to direct the dynamic properties of acylsemicarbazide-based materials.
• Authors of publication: Maessen, Stefan J. D.; Lekanne Deprez, Siebe; Vermeeren, Pascal; van den Bersselaar, Bart W. L.; Lutz, Martin; Heuts, Johan P. A.; Fonseca Guerra, Célia; Palmans, Anja R. A.
• Journal of publication: Polymer chemistry
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 290 - 300
• 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