Information card for entry 1558050

Structure parameters

• Chemical name: bis-(1H-benzimidazol-2-yl)-methane
• Formula: C15 H12 N4
• Calculated formula: C15 H12 N4
• SMILES: [nH]1c(nc2c1cccc2)Cc1nc2ccccc2[nH]1
• 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: 18.3346 ± 0.0007 Å
• b: 15.7546 ± 0.0003 Å
• c: 18.3241 ± 0.0003 Å
• α: 90°
• β: 90.531 ± 0.001°
• γ: 90°
• Cell volume: 5292.8 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No