Information card for entry 2018086

Structure parameters

• Chemical name: <i>trans</i>-diaquabis(<i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide-κ<i>O</i>)copper(II) dinitrate– <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide (1/2)
• Formula: C72 H148 Cu N14 O12 P4
• Calculated formula: C72 H148 Cu N14 O12 P4
• SMILES: C1(CCCCC1)NP(NC1CCCCC1)(NC1CCCCC1)=[O][Cu]([OH2])([O]=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1)[OH2].N(P(=O)(NC1CCCCC1)NC1CCCCC1)C1CCCCC1.N(=O)(=O)[O-].N(P(=O)(NC1CCCCC1)NC1CCCCC1)C1CCCCC1.N(=O)(=O)[O-]
• Title of publication: The hydrogen-bonded dimers of <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide in new tin(IV) and copper(II) complexes
• Authors of publication: Pourayoubi, Mehrdad; Golen, James A.; Rostami Chaijan, Mahnaz; Divjakovic, Vladimir; Negari, Monireh; Rheingold, Arnold L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m160 - m164
• a: 15.4495 ± 0.0012 Å
• b: 18.6924 ± 0.0014 Å
• c: 16.5229 ± 0.0012 Å
• α: 90°
• β: 116.656 ± 0.001°
• γ: 90°
• Cell volume: 4264.5 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes