Information card for entry 2241742

Structure parameters

• Common name: PLZ03172016
• Chemical name: <i>trans</i>-Diaquabis(4,5-dimethylbenzene-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')zinc chloride–4,5-dimethylbenzene-1,2-diamine (1/2)
• Formula: C32 H52 Cl2 N8 O2 Zn
• Calculated formula: C32 H52 Cl2 N8 O2 Zn
• SMILES: c12c(cc(c(c1)C)C)[NH2][Zn]1([NH2]2)([OH2])([NH2]c2c(cc(c(c2)C)C)[NH2]1)[OH2].c1(N)c(N)cc(c(c1)C)C.[Cl-].c1(N)c(N)cc(c(c1)C)C.[Cl-]
• Title of publication: Structural characterization of two benzene-1,2-diamine complexes of zinc chloride: a molecular compound and a co-crystal salt
• Authors of publication: Zick, Patricia L.; Geiger, David K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 1037 - 1042
• a: 18.529 ± 0.002 Å
• b: 12.6227 ± 0.0016 Å
• c: 7.8691 ± 0.0008 Å
• α: 90°
• β: 94.665 ± 0.004°
• γ: 90°
• Cell volume: 1834.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes