Information card for entry 4328988

Structure parameters

• Formula: C28 H45.33 Cl2 N6 O6.66
• Calculated formula: C28 H45.312 Cl2 N6 O6.656
• 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: 7.6011 ± 0.0006 Å
• b: 11.3704 ± 0.0009 Å
• c: 17.5993 ± 0.0014 Å
• α: 90°
• β: 95.26 ± 0.002°
• γ: 90°
• Cell volume: 1514.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No