Information card for entry 1565535

Structure parameters

• Formula: C16 H16 N4 O2
• Calculated formula: C16 H16 N4 O2
• SMILES: C1=CC(=O)C(=C(C1=O)n1c(C)cc(C)n1)n1c(C)cc(C)n1
• Title of publication: Cytotoxicity and reactivity of a redox active 1,4-quinone-pyrazole compound and its Ru(II)-p-cymene complex
• Authors of publication: Purkait, Kallol; Mukherjee, Arindam
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119361
• a: 8.5718 ± 0.0007 Å
• b: 13.3508 ± 0.0009 Å
• c: 13.009 ± 0.0007 Å
• α: 90°
• β: 93.729 ± 0.005°
• γ: 90°
• Cell volume: 1485.6 ± 0.18 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No