Information card for entry 1551852

Structure parameters

• Formula: C19 H15 P
• Calculated formula: C19 H15 P
• SMILES: P1(c2ccccc2c2ccccc12)(c1ccccc1)=C
• 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: 10.1072 ± 0.0004 Å
• b: 9.2624 ± 0.0004 Å
• c: 15.2719 ± 0.0006 Å
• α: 90°
• β: 93.254 ± 0.002°
• γ: 90°
• Cell volume: 1427.4 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0327
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No