Information card for entry 7230048

Structure parameters

• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: Oc1ccccc1/C=N/c1c(=O)n(n(c1C)C)c1ccccc1
• Title of publication: Polynuclear ampyrone based 3d coordination clusters
• Authors of publication: Sampani, Stavroula I.; Loukopoulos, Edward; Azam, Mohammad; Griffiths, Kieran; Abdul-Sada, Alaa; Tizzard, Graham; Coles, Simon; Escuer, Albert; Tsipis, Athanassios; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 10
• Pages of publication: 1411
• a: 7.4861 ± 0.0003 Å
• b: 7.4773 ± 0.0003 Å
• c: 27.3003 ± 0.001 Å
• α: 90°
• β: 95.532 ± 0.004°
• γ: 90°
• Cell volume: 1521.04 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0482
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No