Information card for entry 7050501

Structure parameters

• Formula: C34 H31 N2 O2 P Zr
• Calculated formula: C34 H31 N2 O2 P Zr
• SMILES: [Zr]123456789%10([N](=P(C2=Cc2c1cccc2)(c1ccccc1)c1ccccc1)/N=C/C(=O)OCC)([cH]1[cH]6[cH]5[cH]4[cH]31)[cH]1[cH]%10[cH]9[cH]8[cH]71
• Title of publication: Zircona-phosphazine complexes: synthesis and X-ray determination
• Authors of publication: Cadierno, Victorio; Zablocka, Maria; Donnadieu, Bruno; Igau, Alain; Majoral, Jean-Pierre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 675
• a: 19.125 ± 0.002 Å
• b: 7.8428 ± 0.0009 Å
• c: 19.805 ± 0.002 Å
• α: 90°
• β: 107.921 ± 0.012°
• γ: 90°
• Cell volume: 2826.5 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No