Information card for entry 4113775

Structure parameters

• Common name: 3PhPy*Cd(NO3)2
• Chemical name: Bis(nitrato-O,O)tris(4-phenylpyridine)cadmium(II) bis(acetonitrile solvate)
• Formula: C37 H33 Cd N7 O6
• Calculated formula: C37 H33 Cd N7 O6
• SMILES: [Cd]12([O]=N(=O)O1)(ON(=O)=[O]2)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1.N#CC.N#CC
• Title of publication: Stereoselective Association of Binuclear Metallacycles in Coordination Polymers
• Authors of publication: Andrei N. Khlobystov; Matthew T. Brett; Alexander J. Blake; Neil R. Champness; Peter M. W. Gill; Darragh P. O'Neill; Simon J. Teat; Claire Wilson; Martin Schröder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6753 - 6761
• a: 12.8471 ± 0.0007 Å
• b: 13.0727 ± 0.0007 Å
• c: 13.0765 ± 0.0007 Å
• α: 113.78 ± 0.002°
• β: 95.372 ± 0.002°
• γ: 112.184 ± 0.002°
• Cell volume: 1780.87 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No