Information card for entry 7200463

Structure parameters

• Common name: BzMe3N(cdm)
• Chemical name: Benzyltrimethylammonium Carbamoyldicyanomethanide
• Formula: C14 H18 N4 O
• Calculated formula: C14 H18 N4 O
• SMILES: [O-]C(N)=C(C#N)C#N.[N+](C)(C)(C)Cc1ccccc1
• Title of publication: Ammonium salts of carbamoyldicyanomethanide, C(CN)2(CONH2)−: Effects of hydrogen-bonding cations on anionic networks
• Authors of publication: Turner, David R.; MacDonald, Rose; Teng Lee, Wan; Batten, Stuart R.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 298
• a: 9.4203 ± 0.0019 Å
• b: 17.1223 ± 0.0036 Å
• c: 9.8809 ± 0.0023 Å
• α: 90°
• β: 116.939 ± 0.007°
• γ: 90°
• Cell volume: 1420.8 ± 0.5 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No