Information card for entry 4505289

Structure parameters

• Common name: Supramolecular complex between bromanilic acid, 2,2'-bipyrimidine and water
• Formula: C14 H16 Br2 N4 O8
• Calculated formula: C14 H16 Br2 N4 O8
• SMILES: c1nc(c2ncccn2)ncc1.C1(=O)C(=C(C(=O)C(=C1Br)O)Br)O.O.O.O.O
• Title of publication: Supramolecular Grid and Layer Architectures. Hydrogen Bonds and Halogen−Halogen Interactions Influenced by Bromo-, Chloro-, and Cyano-Substituted Anilic Acids
• Authors of publication: Zaman, Md. Badruz; Udachin, Konstantin A.; Ripmeester, John A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 585
• a: 19.769 ± 0.0019 Å
• b: 3.7834 ± 0.0004 Å
• c: 24.983 ± 0.002 Å
• α: 90°
• β: 93.919 ± 0.002°
• γ: 90°
• Cell volume: 1864.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No