Information card for entry 7050397

Structure parameters

• Formula: C50 H42 Cl6 O2 P2 Ta2
• Calculated formula: C50 H42 Cl6 O2 P2 Ta2
• SMILES: [Ta]12345(Cl)(Cl)(Cl)(O\C(=C/[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]15
• Title of publication: Monocyclopentadienyl complexes of niobium, tantalum and tungsten containing heterodifunctional P,O ligands
• Authors of publication: Morise, Xavier; Green, Malcolm L. H.; Braunstein, Pierre; Rees, Leigh H.; Vei, Ino C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 32 - 38
• a: 8.4611 ± 0.0001 Å
• b: 16.6441 ± 0.0003 Å
• c: 16.8443 ± 0.0003 Å
• α: 92.6314 ± 0.0008°
• β: 99.3326 ± 0.0009°
• γ: 94.1166 ± 0.0011°
• Cell volume: 2330.71 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No