Information card for entry 7116720

Structure parameters

• Chemical name: 4,7-bis(4-methoxycarboxyphenyl)[2.2]paracyclophane
• Formula: C32 H28 O4
• Calculated formula: C32 H28 O4
• SMILES: C1Cc2cc(c(cc2c2ccc(cc2)C(=O)OC)CCc2ccc1cc2)c1ccc(cc1)C(=O)OC
• Title of publication: Planar-chiral building blocks for metal-organic frameworks
• Authors of publication: Murat Cakici; Zhi-Gang Gu; Martin Nieger; Jochen Burck; Lars Heinke; Stefan Brase
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4796
• a: 10.2761 ± 0.0002 Å
• b: 15.204 ± 0.0003 Å
• c: 15.2549 ± 0.0003 Å
• α: 90°
• β: 96.857 ± 0.001°
• γ: 90°
• Cell volume: 2366.34 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No