Information card for entry 7201314

Structure parameters

• Formula: C56 H64 N18 O10 Zn
• Calculated formula: C56 H64 N18 O10 Zn
• SMILES: n1cccc(c1)C(=N\N=C(C)\c1cccnc1)\C.N(=O)(=O)[O-].[OH2][Zn]([OH2])([n]1cccc(/C(C)=N/N=C(/c2cccnc2)C)c1)([n]1cccc(/C(C)=N/N=C(c2cccnc2)\C)c1)([OH2])[OH2].n1cccc(c1)/C(=N/N=C(C)/c1cccnc1)C.N(=O)(=O)[O-]
• Title of publication: Solid state crystal-to-crystal transformation from a monomeric structure to 1-D coordination polymers on anion exchange,
• Authors of publication: Khanpour, Mojtaba; Morsali, Ali
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2585
• a: 8.7682 ± 0.0012 Å
• b: 22.742 ± 0.003 Å
• c: 14.533 ± 0.002 Å
• α: 90°
• β: 91.819 ± 0.002°
• γ: 90°
• Cell volume: 2896.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No