Information card for entry 4124173

Structure parameters

• Formula: C18 H14 Br2 O4
• Calculated formula: C18 H14 Br2 O4
• SMILES: C(=O)(c1ccc(cc1)C(=C(\c1ccc(C(=O)OC)cc1)Br)\Br)OC
• Title of publication: Single-Crystal to Single-Crystal Mechanical Contraction of Metal-Organic Frameworks through Stereoselective Postsynthetic Bromination.
• Authors of publication: Marshall, Ross J.; Griffin, Sarah L.; Wilson, Claire; Forgan, Ross S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9527 - 9530
• a: 7.3612 ± 0.0014 Å
• b: 7.8256 ± 0.0015 Å
• c: 8.1466 ± 0.0015 Å
• α: 79.735 ± 0.004°
• β: 66.523 ± 0.004°
• γ: 84.834 ± 0.005°
• Cell volume: 423.46 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No