Information card for entry 7712969

Structure parameters

• Formula: C27 H20 Br N3 O
• Calculated formula: C27 H20 Br N3 O
• SMILES: Brc1cc2c3cc(n4c(nc5c4cccc5)c4c(O)cccc4)ccc3n(c2cc1)CC
• Title of publication: 2-Hydroxyphenyl Benzimidazoles and their Boron Complexes: Synthesis, Structure, Aggregation-Induced Emission and Picric acid Sensing
• Authors of publication: Arumugam, Ramar; Nayak, Prakash; Dey, Bijoy; Kannan, Ramkumar; Venkatasubbaiah, Krishnan; Chandrasekhar, Vadapalli
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 5.9686 ± 0.0004 Å
• b: 25.0587 ± 0.0015 Å
• c: 14.3483 ± 0.0011 Å
• α: 90°
• β: 94.521 ± 0.007°
• γ: 90°
• Cell volume: 2139.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0749
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No