Information card for entry 4512498

Structure parameters

• Chemical name: ebdc
• Formula: C10 H8 O5
• Calculated formula: C10 H8 O5
• SMILES: O=C(O)c1cc(cc(C(=O)O)c1)C#C.O
• 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: 3.6787 ± 0.0002 Å
• b: 9.529 ± 0.0006 Å
• c: 13.7468 ± 0.001 Å
• α: 91.611 ± 0.005°
• β: 92.252 ± 0.006°
• γ: 100.278 ± 0.005°
• Cell volume: 473.48 ± 0.05 ų
• Cell temperature: 150.05 ± 0.1 K
• Ambient diffraction temperature: 150.05 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No