Information card for entry 7061678

Structure parameters

• Chemical name: Benzylammonium p-carbamoylbenzoate
• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: c1(ccccc1)C[NH3+].c1(ccc(cc1)C(=O)N)C(=O)[O-]
• Title of publication: Ba3Zr2Cu4S9: the first quaternary phase of the Ba–Zr–Cu–S system
• Authors of publication: Barman, Sayani; Jana, Subhendu; Panigrahi, Gopabandhu; Yadav, Sweta; Niranjan, Manish K.; Prakash, Jai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 33
• Pages of publication: 15976 - 15986
• a: 6.2372 ± 0.0008 Å
• b: 10.2168 ± 0.0005 Å
• c: 10.4548 ± 0.0015 Å
• α: 89.654 ± 0.008°
• β: 86.046 ± 0.012°
• γ: 84.783 ± 0.008°
• Cell volume: 661.88 ± 0.13 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No