Information card for entry 1551851

Structure parameters

• Formula: C69 H118 N2 P4 Ti2
• Calculated formula: C69 H118 N2 P4 Ti2
• Title of publication: A new and selective cycle for dehydrogenation of linear and cyclic alkanes under mild conditions using a base metal
• Authors of publication: Douglas P. Solowey; Manoj V. Mane,; Takashi Kurogi; Patrick J. Carroll; Brian C. Manor; Mu-Hyun Baik; Daniel J. Mindiola
• Journal of publication: Nature Chemistry
• Year of publication: 2017
• Journal volume: 9
• Pages of publication: 1126 - 1132
• a: 10.838 ± 0.0008 Å
• b: 11.7188 ± 0.0009 Å
• c: 15.3855 ± 0.0011 Å
• α: 111.957 ± 0.004°
• β: 95.397 ± 0.004°
• γ: 103.468 ± 0.004°
• Cell volume: 1726.6 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No