Information card for entry 4302662

Structure parameters

• Formula: C32 H44 Cl2 N6 O9 Zn
• Calculated formula: C32 H44 Cl2 N6 O9 Zn
• SMILES: [C@]12(C[N]34C[C@@](C[N](C1)(C)[Zn]14([N]4(CC3(C[N]1(CC4)C)C)C)[N]#CC)(C2=O)c1ccccc1)c1ccccc1.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Novel Bispidine Ligands and Their First-Row Transition Metal Complexes: Trigonal Bipyramidal and Trigonal Prismatic Geometries
• Authors of publication: Peter Comba; Christina Haaf; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6604 - 6614
• a: 10.273 ± 0.005 Å
• b: 11.535 ± 0.005 Å
• c: 15.223 ± 0.007 Å
• α: 77.402 ± 0.014°
• β: 80.665 ± 0.014°
• γ: 85.691 ± 0.012°
• Cell volume: 1735.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No