Information card for entry 4326750

Structure parameters

• Formula: C36 H47 N4 P Zr
• Calculated formula: C36 H47 N4 P Zr
• SMILES: C12=C(CCC1)[P]1(c3ccccc3)C3=C(CCC3)N(c3c(cccc3C)C)[Zr]1(N2c1c(cccc1C)C)(N(C)C)N(C)C
• 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: 11.5299 ± 0.0004 Å
• b: 11.7212 ± 0.0004 Å
• c: 12.907 ± 0.0005 Å
• α: 89.473 ± 0.002°
• β: 88.11 ± 0.002°
• γ: 72.927 ± 0.002°
• Cell volume: 1666.53 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No