Information card for entry 4328987

Structure parameters

• Formula: C76 H92 B2 N6 O8 S2
• Calculated formula: C76 H92 B2 N6 O8 S2
• SMILES: C1CNC(=O)c2ccc(s2)C(=O)NCC[N+](CCNC(=O)c2ccc(s2)C(=O)NCC[N+]1(C)C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO.CO.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO.CO
• Title of publication: Influence of Charge on Anion Receptivity in Amide-Based Macrocycles
• Authors of publication: Md. Alamgir Hossain; Sung Ok Kang; Jerry Alan Kut; Victor W. Day; Kristin Bowman-James
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4833 - 4840
• a: 9.4804 ± 0.0006 Å
• b: 10.2714 ± 0.0006 Å
• c: 19.8587 ± 0.0012 Å
• α: 104.08 ± 0.002°
• β: 92.14 ± 0.002°
• γ: 112.731 ± 0.002°
• Cell volume: 1711.25 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No