Information card for entry 1549135

Structure parameters

• Formula: C55 H62 N2 P2
• Calculated formula: C55 H62 N2 P2
• SMILES: P(=Pc1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)(c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)=C1N(C)C(=C(N1C)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: 10.9502 ± 0.0008 Å
• b: 20.9614 ± 0.0014 Å
• c: 20.7528 ± 0.0017 Å
• α: 90°
• β: 97.766 ± 0.006°
• γ: 90°
• Cell volume: 4719.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1814
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.3141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No