Information card for entry 1519497

Structure parameters

• Chemical name: HABIB-L
• Formula: C46 H58 N4 O3
• Calculated formula: C46 H58 N4 O3
• SMILES: C(N(c1ccc2C3(N(CCN4COc5c(C(C)(C)C)cc(cc5C4)C(C)(C)C)C(=O)c4c3cccc4)c3c(Oc2c1)cc(N(CC)CC)cc3)CC)C
• Title of publication: A novel rhodamine-3,4-dihydro-2H-1,3-benzoxazine conjugate as a highly sensitive and selective chemosensor for Fe3+ions with cytoplasmic cell imaging possibilities
• Authors of publication: Molla, Habib Ali; Bhowmick, Rahul; Katarkar, Atul; Chaudhuri, Keya; Gangopadhyay, Sumana; Ali, Mahammad
• Journal of publication: Anal. Methods
• Year of publication: 2015
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 5149
• a: 17.313 ± 0.003 Å
• b: 24.678 ± 0.004 Å
• c: 9.5642 ± 0.0017 Å
• α: 90°
• β: 105.015 ± 0.003°
• γ: 90°
• Cell volume: 3946.8 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.172
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No