Information card for entry 7200321

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: c1(ccccc1)CNC1=C(C(=O)C1=O)NCc1ccccc1
• Title of publication: New polymorphic hydrogen bonding donor‒acceptor system with two temperature coincident solid‒solid transitions
• Authors of publication: Portell, Anna; Barbas, Rafael; Braga, Dario; Polito, Marco; Puigjaner, Cristina; Prohens, Rafel
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 52
• a: 11.403 ± 0.002 Å
• b: 4.4101 ± 0.001 Å
• c: 30.27 ± 0.006 Å
• α: 90°
• β: 100.807 ± 0.005°
• γ: 90°
• Cell volume: 1495.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No