Information card for entry 7210450

Structure parameters

• Common name: (HCaf)(HSO4)
• Chemical name: Caffeinium Hydrogensulfate
• Formula: C8 H12 N4 O6 S
• Calculated formula: C8 H12 N4 O6 S
• Title of publication: Mineral neogenesis as an inspiration for mild, solvent-free synthesis of bulk microporous metal‒organic frameworks from metal (Zn, Co) oxides
• Authors of publication: Mottillo, Cristina; Lu, Yuneng; Pham, Minh-Hao; Cliffe, Matthew J.; Do, Trong-On; Friščić, Tomislav
• Journal of publication: Green Chemistry
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 2121
• a: 6.4063 ± 0.001 Å
• b: 8.1667 ± 0.0013 Å
• c: 23.311 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1219.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No