Information card for entry 4108841

Structure parameters

• Formula: C54 H76 Fe2 N24 O14
• Calculated formula: C54 H76 Fe2 N24 O14
• SMILES: C1(c2ccc(cc2)C2=[NH+]CC(O)CN2)=[NH+]CC(O)CN1.[NH+]1=C(c2ccc(C3=[NH+]CC(O)CN3)cc2)NCC(C1)O.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.C1(c2ccc(cc2)C2=[NH+]CC(O)CN2)=[NH+]CC(CN1)O.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O
• Title of publication: Molecular Tectonics: Control of Reversible Water Release in Porous Charge-Assisted H-Bonded Networks
• Authors of publication: Pierre Dechambenoit; Sylvie Ferlay; Nathalie Kyritsakas; Mir Wais Hosseini
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17106 - 17113
• a: 7.0978 ± 0.0005 Å
• b: 22.2254 ± 0.0016 Å
• c: 20.6357 ± 0.0012 Å
• α: 90°
• β: 92.363 ± 0.003°
• γ: 90°
• Cell volume: 3252.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No