Information card for entry 4302019

Structure parameters

• Formula: C98 H114 Cu4 I4 N20 O16 P4
• Calculated formula: C98 H114 Cu4 I4 N20 O16 P4
• SMILES: [I]1[Cu]23([I][Cu]12([P](Oc1ccccc1OC)(Oc1ccccc1OC)N([P]3(Oc1ccccc1OC)Oc1ccccc1OC)c1ccc(N2[P]([Cu]34([I][Cu]4([I]3)([P]2(Oc2ccccc2OC)Oc2ccccc2OC)[NH]2CCN(CC2)c2ncccn2)[NH]2CCN(CC2)c2ncccn2)(Oc2ccccc2OC)Oc2ccccc2OC)cc1)[NH]1CCN(CC1)c1ncccn1)[NH]1CCN(CC1)c1ncccn1.N#CC.N#CC
• Title of publication: Group 11 Metal Chemistry of a Tetradentate Ligand, Phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
• Authors of publication: Chelladurai Ganesamoorthy; Maravanji S. Balakrishna; Joel T. Mague
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3768 - 3782
• a: 33.029 ± 0.002 Å
• b: 10.4259 ± 0.0006 Å
• c: 36.587 ± 0.002 Å
• α: 90°
• β: 112.337 ± 0.001°
• γ: 90°
• Cell volume: 11653.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0975
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No