Information card for entry 1558051

Structure parameters

• Chemical name: N-deuterated bis-(1H-benzimidazol-2-yl)-methane
• Formula: C15 H12 N4
• Calculated formula: C15 H12 N4
• SMILES: [nH]1c(nc2c1cccc2)Cc1[nH]c2ccccc2n1
• Title of publication: Metaelectric multiphase transitions in a highly polarizable molecular crystal.
• Authors of publication: Horiuchi, Sachio; Ishibashi, Shoji; Haruki, Rie; Kumai, Reiji; Inada, Satoshi; Aoyagi, Shigenobu
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 6183 - 6192
• a: 18.3126 ± 0.0004 Å
• b: 18.3126 ± 0.0004 Å
• c: 15.7252 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5273.5 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No