Information card for entry 7044451

Structure parameters

• Formula: C36 H49 B N P
• Calculated formula: C36 H49 B N P
• SMILES: P(N(c1c(C(C)C)cccc1C(C)C)B(C1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyst Free Boron Carbon Bond Cleavage and Facile Formation of Five-membered PNBCC Heterocycles
• Authors of publication: Dasgupta, Rajarshi; Panda, Atanu; Pal, Shiv; Veetil Muhasina, Puthan; De, Susmita; Parameswaran, Pattiyil; Khan, Shabana
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 17.885 ± 0.009 Å
• b: 10.312 ± 0.005 Å
• c: 19.369 ± 0.01 Å
• α: 90°
• β: 115.481 ± 0.011°
• γ: 90°
• Cell volume: 3225 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No