Information card for entry 7205924

Structure parameters

• Common name: Ni(II) Anthraquinone-2,3-Dicarboxylic Acid
• Formula: C16 H20 Ni O13
• Calculated formula: C16 H20 Ni O13
• SMILES: [O-]C(=O)c1cc2c(C(=O)c3ccccc3C2=O)cc1C(=O)O[Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Understanding ligand-centred photoluminescence through flexibility and bonding of anthraquinone inorganic‒organic frameworks
• Authors of publication: Furman, Joshua D.; Burwood, Ryan P.; Tang, Min; Mikhailovsky, Alexander A.; Cheetham, Anthony K.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 6595
• a: 16.308 ± 0.003 Å
• b: 7.4101 ± 0.0015 Å
• c: 16.183 ± 0.003 Å
• α: 90°
• β: 106.064 ± 0.004°
• γ: 90°
• Cell volume: 1879.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No