Information card for entry 7054019

Structure parameters

• Formula: C35 H36 N4 O4
• Calculated formula: C35 H36 N4 O4
• SMILES: O1c2cc(N(CC)CC)ccc2C2(N(/N=C/c3c(O)c(O)ccc3)C(=O)c3ccccc23)c2c1cc(N(CC)CC)cc2
• Title of publication: Rhodamine-based molecular clips for highly selective recognition of Al3+ ions: synthesis, crystal structure and spectroscopic properties
• Authors of publication: Dhara, Anamika; Jana, Atanu; Guchhait, Nikhil; Ghosh, Prasanta; Kar, Susanta K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1627
• a: 9.3382 ± 0.0004 Å
• b: 27.1749 ± 0.0012 Å
• c: 12.0639 ± 0.0005 Å
• α: 90°
• β: 102.556 ± 0.002°
• γ: 90°
• Cell volume: 2988.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No