Information card for entry 4337406

Structure parameters

• Formula: C6 H20 Fe N14 O8
• Calculated formula: C6 H20 Fe N14 O8
• SMILES: [OH2][Fe]([n]1cn(cn1)c1[n-]nnn1)([n]1cn(cn1)c1[n-]nnn1)([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Selective and Reusable Iron(II)-Based Molecular Sensor for the Vapor-Phase Detection of Alcohols.
• Authors of publication: Naik, Anil D.; Robeyns, Koen; Meunier, Christophe F.; Léonard, Alexandre F; Rotaru, Aurelian; Tinant, Bernard; Filinchuk, Yaroslav; Su, Bao Lian; Garcia, Yann
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1263 - 1265
• a: 6.5493 ± 0.0011 Å
• b: 7.5664 ± 0.0019 Å
• c: 10.749 ± 0.003 Å
• α: 104.83 ± 0.02°
• β: 94.614 ± 0.018°
• γ: 111.186 ± 0.019°
• Cell volume: 471.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No