Information card for entry 7223329

Structure parameters

• Formula: C37 H36 Cu N5 O8 P
• Calculated formula: C37 H34 Cu N5 O8 P
• SMILES: [Cu]12([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)OP(=O)(OCC)Cc1c2ccccc2cc2ccccc12.N(=O)(=O)[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: 11.461 ± 0.003 Å
• b: 12.537 ± 0.003 Å
• c: 14.271 ± 0.003 Å
• α: 111.461 ± 0.011°
• β: 111.204 ± 0.012°
• γ: 92.332 ± 0.013°
• Cell volume: 1743.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No