Information card for entry 7112421

Structure parameters

• Formula: C13 H19 N5 O3
• Calculated formula: C13 H19 N5 O3
• SMILES: [O-]c1[nH]c(=O)nc(n1)n1c[n+](cc1)CCCC.O=C(C)C
• Title of publication: Novel bisimidazolium pincers as low loading ligands for in situ palladium-catalyzed Suzuki-Miyaura reaction in the ambient atmosphere.
• Authors of publication: Gao, Chao; Zhou, Hongjun; Wei, Siping; Zhao, Yinsong; You, Jingsong; Gao, Ge
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1127 - 1129
• a: 8.0418 ± 0.0005 Å
• b: 9.82 ± 0.0006 Å
• c: 10.9614 ± 0.0008 Å
• α: 89.012 ± 0.005°
• β: 77.986 ± 0.006°
• γ: 65.983 ± 0.006°
• Cell volume: 771.16 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108801
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No