Information card for entry 2311346

Structure parameters

• Chemical name: (Nitrato-κ<i>O</i>)bis(1,10'-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) nitrate gallic acid monosolvate monohydrate
• Formula: C31 H24 Cu N6 O12
• Calculated formula: C31 H24 Cu N6 O12
• SMILES: [Cu]123(ON(=[O]1)=O)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.Oc1cc(cc(O)c1O)C(=O)O.O=N(=O)[O-].O
• Title of publication: Crystal structure of (nitrato-κ<i>O</i>)bis-(1,10'-phenanthroline-κ²<i>N</i>,<i>N</i>')copper(II) nitrate gallic acid monosolvate monohydrate.
• Authors of publication: Shen, Fwu Ming; Lush, Shie Fu
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 11
• Pages of publication: 1577 - 1580
• a: 11.0235 ± 0.0004 Å
• b: 20.5399 ± 0.0009 Å
• c: 12.9222 ± 0.0005 Å
• α: 90°
• β: 93.25 ± 0.003°
• γ: 90°
• Cell volume: 2921.2 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No