Information card for entry 4340692

Structure parameters

• Common name: jb3_68
• Chemical name: jb3_68
• Formula: C62 H80 N8 O3 Zn
• Calculated formula: C62 H80 N8 O3 Zn
• SMILES: C1CN(C(=O)CN(Cc2ccccc2)Cc2ccccc2)[Zn]23[N]1(CCN2C(=O)CN(Cc1ccccc1)Cc1ccccc1)CCN3C(=O)CN(Cc1ccccc1)Cc1ccccc1.C(C)[N+](CC)(CC)CC
• Title of publication: Synthesis and reactivity of tripodal complexes containing pendant bases.
• Authors of publication: Blacquiere, Johanna M.; Pegis, Michael L.; Raugei, Simone; Kaminsky, Werner; Forget, Amélie; Cook, Sarah A.; Taguchi, Taketo; Mayer, James M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9242 - 9253
• a: 18.9275 ± 0.0009 Å
• b: 14.7604 ± 0.0008 Å
• c: 20.8012 ± 0.001 Å
• α: 90°
• β: 106.229 ± 0.002°
• γ: 90°
• Cell volume: 5579.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No