Information card for entry 4106405

Structure parameters

• Formula: C43 H71 N2 O0.5 P2 Ti
• Calculated formula: C43 H71 N2 O0.5 P2 Ti
• SMILES: [Ti]12([P](C(C)C)(C(C)C)c3cc(C)ccc3N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)(=NC12CC3CC(CC(C1)C3)C2)CC(C)(C)C.CCOCC
• Title of publication: Room Temperature Dehydrogenation of Ethane to Ethylene
• Authors of publication: Vincent N. Cavaliere; Marco G. Crestani; Balazs Pinter; Maren Pink; Chun-Hsing Chen; Mu-Hyun Baik; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10700 - 10703
• a: 14.204 ± 0.002 Å
• b: 12.406 ± 0.002 Å
• c: 25.237 ± 0.005 Å
• α: 90°
• β: 101.599 ± 0.003°
• γ: 90°
• Cell volume: 4356.3 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No