Information card for entry 4308270

Structure parameters

• Common name: CoHA-BPDS-THF
• Formula: C44 H84 Co2 N12 O24 S6
• Calculated formula: C44 H68 Co2 N12 O24 S6
• Title of publication: Hydrogen-Bonded Metal-Complex Sulfonate (MCS) Inclusion Compounds: Effect of the Guest Molecule on the Host Framework
• Authors of publication: Xin-Yi Wang; Rachelle Justice; Slavi C. Sevov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4626 - 4631
• a: 7.8222 ± 0.0004 Å
• b: 13.1884 ± 0.0006 Å
• c: 15.5464 ± 0.0007 Å
• α: 101.091 ± 0.002°
• β: 93.105 ± 0.002°
• γ: 96.714 ± 0.002°
• Cell volume: 1558.21 ± 0.13 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: 0.0835
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No