Information card for entry 4120878

Structure parameters

• Formula: C66 H112 N2 O P4 Ti2
• Calculated formula: C66 H112 N2 O P4 Ti2
• Title of publication: Room Temperature Dehydrogenation of Ethane, Propane, Linear Alkanes C4-C8, and Some Cyclic Alkanes by Titanium-Carbon Multiple Bonds
• Authors of publication: Marco G. Crestani; Anne K. Hickey; Xinfeng Gao; Balazs Pinter; Vincent N. Cavaliere; Jun-Ichi Ito; Chun-Hsing Chen; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14754 - 14767
• a: 15.338 ± 0.003 Å
• b: 18.091 ± 0.003 Å
• c: 24.184 ± 0.004 Å
• α: 90°
• β: 95.05 ± 0.003°
• γ: 90°
• Cell volume: 6685 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No