Information card for entry 2206951

Structure parameters

• Chemical name: dodeca-μ~2~-hydroxo-di-μ~3~-oxo-hexakis(1,4,7-triazacyclononane- κ^3^N,N',N'')octairon(III) octabromide octahydrate
• Formula: C36 H118 Br8 Fe8 N18 O22
• Calculated formula: C36 H102 Br8.002 Fe8 N18 O22
• Title of publication: Dodeca-μ~2~-hydroxo-di-μ~3~-oxo-hexakis(1,4,7-triazacyclononane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')octairon(III) octabromide octahydrate
• Authors of publication: Mata, Ignasi; Rodríguez, E.; Molins, Elies
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m1988 - m1990
• a: 13.257 ± 0.002 Å
• b: 13.564 ± 0.001 Å
• c: 14.831 ± 0.004 Å
• α: 108.15 ± 0.01°
• β: 113.34 ± 0.01°
• γ: 101.43 ± 0.01°
• Cell volume: 2163 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1302
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes