Information card for entry 4512503

Structure parameters

• Chemical name: 5
• Formula: C75.34 H71.02 N2 O34.66 Zn6
• Calculated formula: C75.34 H71.02 N2 O34.66 Zn6
• Title of publication: Role of Ethynyl-Derived Weak Hydrogen-Bond Interactions in the Supramolecular Structures of 1D, 2D, and 3D Coordination Polymers Containing 5-Ethynyl-1,3-benzenedicarboxylate
• Authors of publication: Knichal, Jane V.; Gee, William J.; Burrows, Andrew D.; Raithby, Paul R.; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 465
• a: 11.1171 ± 0.0003 Å
• b: 14.9906 ± 0.0006 Å
• c: 24.3281 ± 0.0008 Å
• α: 90°
• β: 93.217 ± 0.003°
• γ: 90°
• Cell volume: 4047.9 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1476
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No