Information card for entry 4327807

Structure parameters

• Formula: C34 H55 N5 O3 Zr
• Calculated formula: C34 H55 N5 O3 Zr
• SMILES: [Zr]123(OC(C)C)(OC(C)C)N4CCCN(Cc5ccccc5)CC[N]1(C(=O)N2C(C)C)CCC[N]3(Cc1ccccc1)CC4
• Title of publication: Cyclam Functionalization through Isocyanate Insertion in Zr-N Bonds
• Authors of publication: Luis G. Alves; Ana M. Martins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10 - 12
• a: 23.888 ± 0.003 Å
• b: 9.4759 ± 0.0009 Å
• c: 17.056 ± 0.002 Å
• α: 90°
• β: 92.546 ± 0.004°
• γ: 90°
• Cell volume: 3857 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No