Information card for entry 1549138

Structure parameters

• Formula: C48 H52 O P2
• Calculated formula: C48 H52 O P2
• SMILES: P(=O)(Pc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Reactivity enhancement of a diphosphene by reversible N-heterocyclic carbene coordination.
• Authors of publication: Dhara, Debabrata; Kalita, Pankaj; Mondal, Subhadip; Narayanan, Ramakirushnan Suriya; Mote, Kaustubh R.; Huch, Volker; Zimmer, Michael; Yildiz, Cem B.; Scheschkewitz, David; Chandrasekhar, Vadapalli; Jana, Anukul
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 4235 - 4243
• a: 16.9466 ± 0.0007 Å
• b: 20.6986 ± 0.0009 Å
• c: 23.0289 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8077.9 ± 0.6 ų
• Cell temperature: 151.25 K
• Ambient diffraction temperature: 151.25 K
• Number of distinct elements: 4
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No