Information card for entry 4516161

Structure parameters

• Formula: C27 H20 Br N3 O3
• Calculated formula: C27 H20 Br N3 O3
• SMILES: Brc1ccc(n2c(NCc3ccccc3)c3C(=O)N(Cc4ccccc4)C(=O)c3cc2=O)cc1
• Title of publication: Pyrrolo[3,4-c]pyridine-Based Fluorescent Chemosensor for Fe3+/Fe2+ Sensitivity and Their Application in Living HepG2 Cells
• Authors of publication: Maity, Pampa; Naskar, Barnali; Goswami, Sanchita; Prodhan, Chandraday; Chaudhuri, Tandrima; Chaudhuri, Keya; Mukhopadhyay, Chhanda
• Journal of publication: ACS Omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18646
• a: 16.097 ± 0.0009 Å
• b: 9.1111 ± 0.0005 Å
• c: 17.2334 ± 0.001 Å
• α: 90°
• β: 114.177 ± 0.002°
• γ: 90°
• Cell volume: 2305.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No