Information card for entry 7228769

Structure parameters

• Formula: C12 H8 N4 O2
• Calculated formula: C12 H8 N4 O2
• SMILES: c1ccnc2c1C(=N\O)/C(=N\O)c1c2nccc1
• Title of publication: Organic NLO Material with H-Bonded 1D Helical Self-Assembly: Synthesis, X-Ray Crystal Structure, DFT Calculations, SHG Measurements and Thermal Studies of (5Z,6E)-1,10-Phenanthroline-5,6-dione Dioxime
• Authors of publication: A, Irudaya Jothi; Alexander, V.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 4.8736 ± 0.0005 Å
• b: 8.5549 ± 0.001 Å
• c: 12.5992 ± 0.0016 Å
• α: 90°
• β: 91.428 ± 0.004°
• γ: 90°
• Cell volume: 525.14 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.102
• 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