Information card for entry 7012051

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: N(/N=C/c1ccccc1O)C(=O)c1c(N)cccc1
• Title of publication: A family of mononuclear molybdenum-(vi), and -(iv) oxo complexes with a tridentate (ONO) ligand
• Authors of publication: Dinda, Rupam; Sengupta, Parbati; Ghosh, Saktiprosad; Mayer-Figge, Heike; Sheldrick, William S.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 4434
• a: 13.181 ± 0.003 Å
• b: 6.5 ± 0.0013 Å
• c: 14.432 ± 0.003 Å
• α: 90°
• β: 97.63 ± 0.03°
• γ: 90°
• Cell volume: 1225.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No