Information card for entry 4326748

Structure parameters

• Formula: C32 H35 I2 N2 P Zr
• Calculated formula: C32 H35 I2 N2 P Zr
• SMILES: I[Zr]12(I)[P](C3=C(N2c2c(cccc2C)C)CCC3)(c2ccccc2)C2=C(N1c1c(cccc1C)C)CCC2
• 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: 19.192 ± 0.005 Å
• b: 7.563 ± 0.005 Å
• c: 22.219 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.09 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3224 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No