Information card for entry 7221861

Structure parameters

• Common name: R1
• Chemical name: ns44
• Formula: C11 H15 Br3 N2 O
• Calculated formula: C11 H15 Br3 N2 O
• SMILES: [Br-].BrCCn1c[n+](c2ccccc12)CCBr.O
• Title of publication: A benzimidazolium-based organic trication: a selective fluorescent sensor for detecting cysteine in water
• Authors of publication: Singh, Amanpreet; Singh, Ajnesh; Singh, Narinder; Jang, Doo Ok
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.2281 ± 0.0008 Å
• b: 8.6541 ± 0.0007 Å
• c: 16.832 ± 0.0014 Å
• α: 90°
• β: 94.512 ± 0.004°
• γ: 90°
• Cell volume: 1485.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No