Information card for entry 7706532

Structure parameters

• Common name: 2,7?-dibromo-9-bis(cyclopentadienyl)titanafluorene
• Chemical name: 2,7?-dibromo-9-bis(cyclopentadienyl)titanafluorene
• Formula: C22.5 H17 Br2 Cl Ti
• Calculated formula: C22.5 H17 Br2 Cl Ti
• SMILES: Brc1ccc2c3c([Ti]456789%10%11(c2c1)([cH]1[cH]6[cH]7[cH]5[cH]41)[cH]1[cH]9[cH]%10[cH]8[cH]%111)cc(Br)cc3.ClCCl
• Title of publication: An air-stable organometallic polymer containing titanafluorene moieties obtained by the Sonogashira-Hagihara cross-coupling polycondensation.
• Authors of publication: Tanudjaja, Alvin; Inagi, Shinsuke; Kitamura, Fusao; Takata, Toshikazu; Tomita, Ikuyoshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 3037 - 3043
• a: 9.2921 ± 0.0002 Å
• b: 14.6419 ± 0.0004 Å
• c: 14.6728 ± 0.0003 Å
• α: 90°
• β: 99.445 ± 0.002°
• γ: 90°
• Cell volume: 1969.23 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No