Information card for entry 4511962

Structure parameters

• Formula: C72.67 H40 In2 O21.83
• Calculated formula: C72.66 H40 In2 O21.8333
• Title of publication: Encapsulation of Various Guests by an Anionic In-Metal‒Organic Framework Containing Tritopic BTB Ligand: Crystal Structure of Reichardt’s Dye Captured in an In-Metal‒Organic Framework
• Authors of publication: Cho, Eun-Young; Gu, Ja-Min; Choi, In-Hwan; Kim, Wan-Seok; Hwang, Yong-Kyung; Huh, Seong; Kim, Sung-Jin; Kim, Youngmee
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5026
• a: 44.1252 ± 0.0008 Å
• b: 44.1252 ± 0.0008 Å
• c: 42.2961 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 71319 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2075
• Residual factor for significantly intense reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.3365
• Weighted residual factors for all reflections included in the refinement: 0.3758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No