Information card for entry 7225122

Structure parameters

• Formula: C55 H52 N6 O2
• Calculated formula: C55 H52 N6 O2
• SMILES: O1c2c(C3(N(C(=O)c4c3cccc4)c3nc(ccc3)CN(Cc3ncccc3)Cc3c4ccccc4cc4ccccc34)c3c1cc(N(CC)CC)cc3)ccc(N(CC)CC)c2
• Title of publication: Dipicolylamine coupled rhodamine dyes: New clefts for highly selective naked eye sensing of Cu2+ and CN- ions
• Authors of publication: Ghosh, Kumaresh; Tarafdar, Debojyoti; Majumdar, Anupam; Daniliuc, Constantin Gabriel; Samadder, Asmita; Khuda-Bukhsh, Anisur Rahman
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.9474 ± 0.0002 Å
• b: 12.2845 ± 0.0003 Å
• c: 16.6972 ± 0.0005 Å
• α: 101.213 ± 0.001°
• β: 90.25 ± 0.001°
• γ: 98.643 ± 0.002°
• Cell volume: 2375.11 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No