Information card for entry 4108838

Structure parameters

• Formula: C54 H60 Fe2 N24
• Calculated formula: C54 H60 Fe2 N24
• SMILES: C1(c2ccc(C3=[NH+]CCCN3)cc2)=[NH+]CCCN1.C1(=[NH+]CCCN1)c1ccc(C2=[NH+]CCCN2)cc1.[NH+]1=C(NCCC1)c1ccc(C2=[NH+]CCCN2)cc1.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
• 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: 7.2138 ± 0.0006 Å
• b: 12.1706 ± 0.0011 Å
• c: 17.309 ± 0.0016 Å
• α: 84.987 ± 0.002°
• β: 89.044 ± 0.003°
• γ: 83.821 ± 0.002°
• Cell volume: 1505 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No