Information card for entry 7223328

Structure parameters

• Formula: C56 H56 Cu2 N6 O14 P2
• Calculated formula: C56 H56 Cu2 N6 O14 P2
• SMILES: [n]12ccccc1c1[n]([Cu]32(ON(=O)=O)[O]=P(Cc2c4ccccc4cc4ccccc24)(OCC)O[Cu]2([n]4ccccc4c4[n]2cccc4)([O]=P(Cc2c4ccccc4cc4ccccc24)(OCC)O3)ON(=O)=O)cccc1.OC.OC
• 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: 11.129 ± 0.003 Å
• b: 14.638 ± 0.004 Å
• c: 16.334 ± 0.004 Å
• α: 90°
• β: 90.251 ± 0.01°
• γ: 90°
• Cell volume: 2660.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No