Information card for entry 4320875

Structure parameters

• Common name: 96018
• Formula: C48 H51 Fe3 N9 O12
• Calculated formula: C48 H51 Fe3 N9 O12
• SMILES: [Fe]1234([N](Cc5cccc[n]15)(Cc1cccc[n]21)CC(=O)O3)[O]=C1C[N]23[Fe]([n]5c(C2)cccc5)([n]2c(C3)cccc2)(O1)([O]=C1C[N]23[Fe]([n]5c(C2)cccc5)([n]2c(C3)cccc2)(O1)([O]=C(C)O4)OC(=O)C)OC(=O)C
• Title of publication: Polynuclear Carboxylato-Bridged Iron(II) Clusters: Synthesis, Structure, and Host-Guest Chemistry
• Authors of publication: Sanjay K. Mandal; Victor G. Young; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1831 - 1833
• a: 23.4347 ± 0.0009 Å
• b: 9.4689 ± 0.0004 Å
• c: 49.145 ± 0.002 Å
• α: 90°
• β: 95.234 ± 0.001°
• γ: 90°
• Cell volume: 10859.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.1085
• Goodness-of-fit parameter for all reflections: 1.181
• Goodness-of-fit parameter for significantly intense reflections: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No