Information card for entry 8101272

Structure parameters

• Formula: C42 H40 O6 Ti4
• Calculated formula: C42 H40 O6 Ti4
• SMILES: C12=[O][Ti]56789%10%11%12([cH]3[cH]5[cH]6[cH]7[cH]83)([cH]3[cH]9[cH]%10[cH]%11[cH]%123)[O]2[Ti]2356789%10([cH]4[cH]2[cH]3[cH]5[cH]64)([cH]2[cH]%10[cH]9[cH]8[cH]72)O1
• Title of publication: Crystal structure of di(bis(cyclopentadienyl)titanocene) carbonate, C~42~H~40~O~6~Ti~4~
• Authors of publication: Spannenberg, Anke; Zippel, Thorsten; Burlakov, Vladimir V.; Rosenthal, Uwe
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 3
• Pages of publication: 367 - 368
• a: 19.522 ± 0.004 Å
• b: 7.891 ± 0.002 Å
• c: 25.1 ± 0.005 Å
• α: 90°
• β: 96.52 ± 0.03°
• γ: 90°
• Cell volume: 3841.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0655
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No