Information card for entry 7239976

Structure parameters

• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: Oc1c(/N=C/c2nccn2C)cc(cc1)C
• Title of publication: Self-assembled supramolecular structures of O,N,N′ tridentate imidazole‒phenol Schiff base compounds
• Authors of publication: Barry, Kristy-Lyn; Grimmer, Craig D.; Munro, Orde Q.; Akerman, Matthew P.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 7867 - 7878
• a: 12.849 ± 0.005 Å
• b: 10.609 ± 0.004 Å
• c: 16.349 ± 0.005 Å
• α: 90°
• β: 96.668 ± 0.005°
• γ: 90°
• Cell volume: 2213.5 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No