Information card for entry 7111276

Structure parameters

• Formula: C24 H24 Cl2 P2 Ti
• Calculated formula: C24 H24 Cl2 P2 Ti
• SMILES: [Ti]12345678(Cl)(Cl)(P9[C]1(=[C]2([C]3(=[CH]49)C)C)c1ccccc1)P1[C]5(=[C]6([C]7(=[CH]81)C)C)c1ccccc1
• Title of publication: The first structural characterization and determination of the isomerization activation parameters of a chiral phosphatitanoceneElectronic supplementary information (ESI) available: X-ray structure determination. See http://www.rsc.org/suppdata/cc/b2/b208945a/
• Authors of publication: Hollis, T. Keith; Ahn, Yi Joon; Tham, Fook S.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 2996
• a: 8.7827 ± 0.0008 Å
• b: 8.8656 ± 0.0008 Å
• c: 15.7127 ± 0.0014 Å
• α: 96.547 ± 0.002°
• β: 106.049 ± 0.002°
• γ: 102.179 ± 0.002°
• Cell volume: 1129.8 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No