Information card for entry 4514403

Structure parameters

• Formula: C34 H20 Ca I2.4 O8
• Calculated formula: C34 H20 Ca I2.4074 O8
• 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: 5.0799 ± 0.0002 Å
• b: 11.1129 ± 0.0005 Å
• c: 15.2119 ± 0.0004 Å
• α: 83.859 ± 0.003°
• β: 87.033 ± 0.003°
• γ: 83.521 ± 0.003°
• Cell volume: 847.68 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No