Information card for entry 7105617

Structure parameters

• Formula: C19 H24 N2 O5
• Calculated formula: C19 H24 N2 O5
• SMILES: O=C([O-])c1ccc(cc1)/C=C/c1ccc(C(=O)[O-])cc1.C(CC[NH3+])[NH3+].O
• Title of publication: A new ligand for metal-organic framework and co-crystal synthesis: mechanochemical route to rctt-1,2,3,4-tetrakis-(4'-carboxyphenyl)-cyclobutane.
• Authors of publication: Kole, Goutam Kumar; Koh, Lip Lin; Lee, So Young; Lee, Shim Sung; Vittal, Jagadese J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3660 - 3662
• a: 16.0565 ± 0.0008 Å
• b: 11.7861 ± 0.0006 Å
• c: 9.6935 ± 0.0005 Å
• α: 90°
• β: 104.57 ± 0.001°
• γ: 90°
• Cell volume: 1775.44 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No