Information card for entry 2018088

Structure parameters

• Chemical name: Bis(4-methylbenzylammonium) tetrachloridozincate
• Formula: C16 H24 Cl4 N2 Zn
• Calculated formula: C16 H24 Cl4 N2 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[NH3+]Cc1ccc(C)cc1.[NH3+]Cc1ccc(cc1)C
• Title of publication: Bis(4-methylbenzylammonium) tetrachloridozincate: a new noncentrosymmetric structure characterized by ^13^C CP‒MAS NMR spectroscopy
• Authors of publication: Kefi, Riadh; Jeanneau, Erwann; Lefebvre, Frédéric; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m126 - m129
• a: 10.6623 ± 0.0008 Å
• b: 25.395 ± 0.002 Å
• c: 7.4167 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008.2 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.143
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes