Information card for entry 4025751

Structure parameters

• Chemical name: 1,3-bis[bis[diisopropylamino)phosphino]-1H-imidazol-2-ylidene
• Formula: C27 H58 N6 P2
• Calculated formula: C27 H58 N6 P2
• SMILES: [C]1N(P(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C=CN1P(N(C(C)C)C(C)C)N(C(C)C)C(C)C
• Title of publication: N-Phosphorylated Imidazolium Salts as Precursors to 2- and 5-Phosphorylated Imidazoles and New Imidazol-2-ylidenes Featuring the PNCN Unit
• Authors of publication: Anatolii P. Marchenko; Heorgii N. Koidan; Anastasiya N. Huryeva; Evgeniy V. Zarudnitskii; Aleksandr A. Yurchenko; Aleksandr N. Kostyuk
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7141 - 7145
• a: 12.7933 ± 0.0005 Å
• b: 7.6796 ± 0.0003 Å
• c: 17.9035 ± 0.0007 Å
• α: 90°
• β: 110.324 ± 0.002°
• γ: 90°
• Cell volume: 1649.47 ± 0.11 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No