Information card for entry 7027727

Structure parameters

• Chemical name: 1,10-Phenanthroline-5,6-dione
• Formula: C12 H6 N2 O2
• Calculated formula: C12 H6 N2 O2
• SMILES: O=C1c2cccnc2c2ncccc2C1=O
• Title of publication: Co-ordination properties of 1,10-phenanthroline-5,6-dione towards group 4 and 5 metals in low and high oxidation states †
• Authors of publication: Calderazzo, Fausto; Marchetti, Fabio; Pampaloni, Guido; Passarelli, Vincenzo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 4389
• a: 7.272 ± 0.001 Å
• b: 9.336 ± 0.001 Å
• c: 13.605 ± 0.001 Å
• α: 83.05 ± 0.01°
• β: 84.24 ± 0.01°
• γ: 83.45 ± 0.01°
• Cell volume: 907.38 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No