Information card for entry 7038634

Structure parameters

• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: C(=O)(c1ccc(cc1)CCc1ccc(C(=O)OC)cc1)OC
• Title of publication: Postsynthetic bromination of UiO-66 analogues: altering linker flexibility and mechanical compliance.
• Authors of publication: Marshall, Ross J.; Richards, Tom; Hobday, Claire L.; Murphie, Colin F.; Wilson, Claire; Moggach, Stephen A.; Bennett, Thomas D.; Forgan, Ross S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4132 - 4135
• a: 4.7414 ± 0.0004 Å
• b: 6.045 ± 0.0006 Å
• c: 25.976 ± 0.002 Å
• α: 90°
• β: 94.197 ± 0.004°
• γ: 90°
• Cell volume: 742.52 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No