Information card for entry 7223330

Structure parameters

• Formula: C20 H16 Cu N6 O7
• Calculated formula: C20 H16 Cu N6 O7
• SMILES: [Cu]12(ON(=O)=O)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.O=N(=O)[O-].O
• Title of publication: Solvent-mediated supramolecular templated assembly of a metal organophosphonate via a crystal‒amorphous‒crystal transformation
• Authors of publication: Narang, Shikha; Singh, Udai P.; Venugopalan, P.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 54
• a: 7.2609 ± 0.0007 Å
• b: 9.9595 ± 0.001 Å
• c: 15.0827 ± 0.0015 Å
• α: 73.778 ± 0.005°
• β: 87.9 ± 0.005°
• γ: 89.707 ± 0.005°
• Cell volume: 1046.56 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No