Information card for entry 1549137

Structure parameters

• Formula: C31 H37 N2 P
• Calculated formula: C31 H37 N2 P
• SMILES: P(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C(=C(N1C)C)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: 8.304 ± 0.003 Å
• b: 23.286 ± 0.008 Å
• c: 13.9 ± 0.005 Å
• α: 90°
• β: 90.34 ± 0.02°
• γ: 90°
• Cell volume: 2687.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No