Information card for entry 7219602

Structure parameters

• Formula: C39 H38 N4 O2
• Calculated formula: C39 H38 N4 O2
• SMILES: O1c2cc(ccc2C2(c3ccc(cc13)N(CC)CC)c1ccccc1C(=O)N2/N=C/c1c2ccccc2ccc1)N(CC)CC
• Title of publication: Rhodamine derived colorimetric and fluorescence mercury(II) chemodosimeter for human breast cancer cell (MCF7) imaging
• Authors of publication: Das, Debasis; Kumari, Babli; Lohar, Sisir; Adhikari, Sangita; Sengupta, Archya; Chattopadhyay, Ansuman; Brandao, Paula; Felix, Vitor
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.5411 ± 0.0014 Å
• b: 11.5412 ± 0.001 Å
• c: 23.608 ± 0.002 Å
• α: 90°
• β: 92.592 ± 0.004°
• γ: 90°
• Cell volume: 3141.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.076
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No