Information card for entry 7705332

Structure parameters

• Chemical name: IB-305
• Formula: C22 H21 N3 O2 P2 S4
• Calculated formula: C22 H21 N3 O2 P2 S4
• SMILES: S1C2P3C4N(C(=S)SC=4P(C=2N(C1=S)CCC)[C@@H]1[C@H]3C(=O)N(C1=O)c1ccccc1)CCC.S1C2P3C4N(C(=S)SC=4P(C=2N(C1=S)CCC)[C@H]1[C@@H]3C(=O)N(C1=O)c1ccccc1)CCC
• Title of publication: [4 + 2]-Cycloadditions of a thiazol-based tricyclic 1,4-diphosphinine and a new easy 1,4-diphosphinine protection deprotection strategy.
• Authors of publication: Begum, Imtiaz; Kalisch, Tim; Schnakenburg, Gregor; Kelemen, Zsolt; Nyulászi, László; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 36
• Pages of publication: 12776 - 12779
• a: 15.3334 ± 0.0004 Å
• b: 11.384 ± 0.0003 Å
• c: 27.2807 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4762 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No