Information card for entry 4309592

Structure parameters

• Common name: 6-carbaphosphatrane
• Formula: C34 H43 O3 P
• Calculated formula: C34 H43 O3 P
• SMILES: P123OCc4c(C3(c3c(CO1)ccc(c3)C(C)(C)C)c1c(CO2)ccc(c1)C(C)(C)C)cc(cc4)C(C)(C)C
• Title of publication: Solvent-Dependent Crystallization of 1-Hydro-6-carbaphosphatrane and Its Tautomer
• Authors of publication: Shin-ya Nakafuji; Junji Kobayashi; Takayuki Kawashima; Michael W. Schmidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6500 - 6502
• a: 15.22 ± 0.004 Å
• b: 11.916 ± 0.003 Å
• c: 17.379 ± 0.004 Å
• α: 90°
• β: 103.893 ± 0.0009°
• γ: 90°
• Cell volume: 3059.7 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No