Information card for entry 2228199

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(triphenylphosphane)copper(I)]-di-μ-iodido- [(triphenylphosphane)copper(I)]-μ-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]] acetonitrile disolvate]
• Formula: C52 H44 Cu2 I2 N8 P2
• Calculated formula: C52 H44 Cu2 I2 N8 P2
• SMILES: [I]1[Cu]2([P](c3ccccc3)(c3ccccc3)c3ccccc3)([I][Cu]12([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(cc1)c1nnc(nn1)c1ccncc1)[n]1ccc(cc1)c1nnc(nn1)c1cc[n](cc1)[Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[I][Cu]1([I]2)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#CC
• Title of publication: <i>catena</i>-Poly[[[(triphenylphosphane)copper(I)]-di-μ-iodido-[(triphenylphosphane)copper(I)]-μ-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]] acetonitrile disolvate]
• Authors of publication: Zhang, Jinfang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1480
• a: 12.344 ± 0.003 Å
• b: 11.675 ± 0.002 Å
• c: 18.521 ± 0.004 Å
• α: 90°
• β: 101.41 ± 0.03°
• γ: 90°
• Cell volume: 2616.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes