Information card for entry 7204584

Structure parameters

• Formula: C16 H14 N4
• Calculated formula: C16 H14 N4
• SMILES: c1(nc2ccccc2[nH]1)CCc1nc2ccccc2[nH]1
• Title of publication: Synthesis of benzimidazoles in high-temperature waterThis work was presented at the Green Solvents for Catalysis Meeting held in Bruchsal, Germany, 13‒16th October 2002.Electronic supplementary information (ESI) available: analytical data for compounds 3a‒f and 5g‒j. See http://www.rsc.org/suppdata/gc/b2/b212394k/
• Authors of publication: Dudd, Lucinda M.; Venardou, Eleni; Garcia-Verdugo, Eduardo; Licence, Peter; Blake, Alexander J.; Wilson, Claire; Poliakoff, Martyn
• Journal of publication: Green Chemistry
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 187
• a: 8.5187 ± 0.0009 Å
• b: 9.8623 ± 0.0011 Å
• c: 14.8684 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1249.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0999
• 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