Information card for entry 4326753

Structure parameters

• Formula: C40 H53 N2 P
• Calculated formula: C40 H53 N2 P
• SMILES: P([C@@H]1CCC/C1=N\c1c(cccc1C(C)C)C(C)C)(c1ccccc1)[C@@H]1/C(=N/c2c(C(C)C)cccc2C(C)C)CCC1
• Title of publication: New Cyclopentenyl-Linked [NPN] Ligands and Their Coordination Chemistry with Zirconium: Synthesis of a Dinuclear Side-On-Bound Dinitrogen Complex
• Authors of publication: Ting Zhu; Truman C. Wambach; Michael D. Fryzuk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11212 - 11221
• a: 15.258 ± 0.003 Å
• b: 10.699 ± 0.002 Å
• c: 21.645 ± 0.006 Å
• α: 90°
• β: 91.872 ± 0.007°
• γ: 90°
• Cell volume: 3531.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No