Information card for entry 1503166

Structure parameters

• Formula: C28 H42 N4 O7 S
• Calculated formula: C28 H42 N4 O7 S
• SMILES: S(=O)(=O)([O-])[O-].[nH]1c(ccc1C(c1[nH]c(cc1)C[NH+](C)C)(c1ccccc1)c1ccccc1)C[NH+](C)C.O.O.OC
• Title of publication: Macrocyclic and acyclic molecules synthesized from dipyrrolylmethanes: receptors for anions.
• Authors of publication: Mani, Ganesan; Guchhait, Tapas; Kumar, Rajnish; Kumar, Shanish
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3910 - 3913
• a: 19.123 ± 0.004 Å
• b: 13.758 ± 0.003 Å
• c: 11.749 ± 0.002 Å
• α: 90°
• β: 106.098 ± 0.005°
• γ: 90°
• Cell volume: 2969.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1455
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No