Information card for entry 4509323

Structure parameters

• Formula: C66 H62 F6 N18 O8 S2 Zn
• Calculated formula: C66 H62 F6 N18 O8 S2 Zn
• SMILES: C/C(=N\N=C(\c1nc2ccccc2n1Cc1ccc[n](c1)[Zn]([N]#CC)([n]1cccc(Cn2c3c(nc2/C(=N/N=C(/c2nc4ccccc4n2Cc2cccnc2)C)C)cccc3)c1)([N]#CC)([OH2])[OH2])C)c1nc2ccccc2n1Cc1cccnc1.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Metal-Directed Assembly of Coordination Polymers with a Multifunctional Semirigid Ligand Containing Pyridyl and Benzimidazolyl Donor Groups
• Authors of publication: Zheng, Sheng-Run; Yang, Qing-Yuan; Yang, Rui; Pan, Mei; Cao, Rong; Su, Cheng-Yong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 2341
• a: 8.8164 ± 0.0004 Å
• b: 13.2123 ± 0.0006 Å
• c: 14.72 ± 0.0007 Å
• α: 104.376 ± 0.004°
• β: 93.688 ± 0.004°
• γ: 94.986 ± 0.004°
• Cell volume: 1648.11 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No