Information card for entry 4503376

Structure parameters

• Formula: C42 H50 Cl2 Fe N6 O10
• Calculated formula: C42 H50 Cl2 Fe N6 O10
• SMILES: c1cccc2c3cc(cc4c5cccc[n]5[Fe]56([n]12)([n]34)[n]1ccccc1c1cc(cc(c2cccc[n]62)[n]51)c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-]
• Title of publication: An Infinite Two-Dimensional Hybrid Water−Chloride Network, Self-Assembled in a Hydrophobic Terpyridine Iron(II) Matrix
• Authors of publication: Fernandes, Ricardo R.; Kirillov, Alexander M.; da Silva, M. Fátima C. Guedes; Ma, Zhen; da Silva, José A. L.; da Silva, João J. R. Fraústo; Pombeiro, Armando J. L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 782
• a: 10.1851 ± 0.001 Å
• b: 12.2125 ± 0.0013 Å
• c: 19.5622 ± 0.0019 Å
• α: 76.602 ± 0.006°
• β: 87.89 ± 0.007°
• γ: 67.321 ± 0.006°
• Cell volume: 2180.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0943
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No