Information card for entry 7108776

Structure parameters

• Chemical name: 2,7-bis(bromomethyl)phenanthrene
• Formula: C16 H12 Br2
• Calculated formula: C16 H12 Br2
• SMILES: BrCc1ccc2c3c(cc(cc3)CBr)ccc2c1
• Title of publication: An infinite catenane self-assembled by pi^...^pi interactions
• Authors of publication: Leigh Loots; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 671
• a: 14.073 ± 0.003 Å
• b: 8.4828 ± 0.0015 Å
• c: 11.281 ± 0.002 Å
• α: 90°
• β: 101.917 ± 0.002°
• γ: 90°
• Cell volume: 1317.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No