Information card for entry 7103264

Structure parameters

• Common name: 1',1'-bis(eta5-cyclopentadienyl)-2',3'- diphenylspiro(bicyclo(4.1.0) heptane-7,4'-(1'-titanacyclobut-2'-ene))
• Chemical name: 1',1'-bis(eta5-cyclopentadienyl)-2',3'-diphenylspiro[bicyclo[4.1.0] heptane-7,4'-(1'-titanacyclobut-2'-ene)]
• Formula: C31 H30 Ti
• Calculated formula: C31 H30 Ti
• SMILES: [Ti]123456789(C%10(C(=C1c1ccccc1)c1ccccc1)[C@@H]1[C@H]%10CCCC1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Formation of titanacyclobutenes with a spiro-bonded cyclopropane.
• Authors of publication: Shono, Tomohiro; Nagasawa, Takehiro; Tsubouchi, Akira; Noguchi, Keiichi; Takeda, Takeshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 3537 - 3539
• a: 8.34339 ± 0.00015 Å
• b: 15.5514 ± 0.0003 Å
• c: 17.746 ± 0.0003 Å
• α: 90°
• β: 100.736 ± 0.001°
• γ: 90°
• Cell volume: 2262.26 ± 0.07 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No