Information card for entry 7001735

Structure parameters

• Formula: C12 H10 Br N O
• Calculated formula: C12 H10 Br N O
• SMILES: BrCC(=O)Nc1ccc2ccccc2c1
• Title of publication: Structural features directing the specificity and functionality of metallo-supramolecular grid-type architectures
• Authors of publication: Stefankiewicz, Artur R.; Rogez, Guillaume; Harrowfield, Jack; Drillon, Marc; Lehn, Jean-Marie
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 29
• Pages of publication: 5787
• a: 20.996 ± 0.0017 Å
• b: 5.837 ± 0.0016 Å
• c: 8.616 ± 0.006 Å
• α: 90°
• β: 100.784 ± 0.008°
• γ: 90°
• Cell volume: 1037.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No