Information card for entry 4326749

Structure parameters

• Common name: Cy5[NPN]DMPZrCl2
• Formula: C38 H41 Cl2 N2 P Zr
• Calculated formula: C38 H41 Cl2 N2 P Zr
• SMILES: C12=C(CCC1)[P]1(c3ccccc3)[Zr](N2c2c(cccc2C)C)(N(C2=C1CCC2)c1c(cccc1C)C)(Cl)Cl.c1ccccc1
• 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: 12.976 ± 0.004 Å
• b: 14.267 ± 0.005 Å
• c: 19.098 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3536 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P c m n
• Hall space group symbol: -P 2n 2ac
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No