Information card for entry 4340911

Structure parameters

• Formula: C27 H23 Br2 Cd N3
• Calculated formula: C27 H23 Br2 Cd N3
• SMILES: [Cd]12(Br)(Br)[n]3c(cccc3)C[N]1(Cc1[n]2cccc1)Cc1c2ccccc2cc2ccccc12
• Title of publication: The Effect of π Contacts between Metal Ions and Fluorophores on the Fluorescence of PET Sensors: Implications for Sensor Design for Cations and Anions.
• Authors of publication: Nugent, Joseph W.; Lee, Hyunjung; Lee, Hee-Seung; Reibenspies, Joseph H.; Hancock, Robert D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9014 - 9026
• a: 13.6309 ± 0.001 Å
• b: 8.8751 ± 0.0005 Å
• c: 20.8287 ± 0.0014 Å
• α: 90°
• β: 103.443 ± 0.005°
• γ: 90°
• Cell volume: 2450.7 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No