Information card for entry 1568700

Structure parameters

• Common name: MPHTZ
• Chemical name: 5-p-tolyl-1H-tetrazole
• Formula: C8 H8 N4
• Calculated formula: C8 H8 N4
• SMILES: [nH]1nnnc1c1ccc(cc1)C
• Title of publication: Competition of polar and antipolar states hidden behind a variety of polarization switching modes in hydrogen-bonded molecular chains.
• Authors of publication: Horiuchi, Sachio; Minemawari, Hiromi; Ishibashi, Shoji
• Journal of publication: Materials horizons
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2149 - 2159
• a: 9.7712 ± 0.0005 Å
• b: 9.0593 ± 0.0004 Å
• c: 17.7198 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1568.56 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0524
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No