Information card for entry 7101741

Structure parameters

• Formula: C69 H61 Fe3 N7 O17
• Calculated formula: C57 H33 Fe3 N3 O13
• Title of publication: Twelve-connected porous metal-organic frameworks with high H(2) adsorption.
• Authors of publication: Jia, Junhua; Lin, Xiang; Wilson, Claire; Blake, Alexander J; Champness, Neil R; Hubberstey, Peter; Walker, Gavin; Cussen, Edmund J; Schröder, Martin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 840 - 842
• a: 19.2442 ± 0.0014 Å
• b: 19.2442 ± 0.0014 Å
• c: 45.613 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14629 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.6906 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No