Information card for entry 4116979

Structure parameters

• Formula: C23 H35 P
• Calculated formula: C23 H35 P
• SMILES: P1(C=C(C=C1)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: 1-(2,4,6-Tri-tert-butylphenyl)-3-methylphosphole: A Phosphole with a Significantly Flattened Phosphorus Pyramid Having Pronounced Characteristics of Aromaticity
• Authors of publication: György Keglevich; Zsolt Böcskei; György Miklós Keserü; Kálmán Újszászy; Louis D. Quin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 5095 - 5099
• a: 21.137 ± 0.004 Å
• b: 22.327 ± 0.005 Å
• c: 9.149 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4317.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1961
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections: 0.2797
• Weighted residual factors for significantly intense reflections: 0.1854
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No