Information card for entry 4515369

Structure parameters

• Formula: C14 H8 Ca I0.3 O6 S
• Calculated formula: C14 H8 Ca I0.295 O6 S
• Title of publication: Iodine Adsorption in Metal Organic Frameworks in the Presence of Humidity.
• Authors of publication: Banerjee, Debasis; Chen, Xianyin; Lobanov, Sergey S.; Plonka, Anna M.; Chan, Xiaojun; Daly, John A.; Kim, Taejin; Thallapally, Praveen K.; Parise, John B.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 10622 - 10626
• a: 11.7421 ± 0.0005 Å
• b: 5.5672 ± 0.0002 Å
• c: 22.7776 ± 0.001 Å
• α: 90°
• β: 100.076 ± 0.002°
• γ: 90°
• Cell volume: 1466.02 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No