Information card for entry 2013502

Structure parameters

• Chemical name: Hexamethylenetetramine‒ferrocenecarboxylic acid (1/2)
• Formula: C28 H32 Fe2 N4 O4
• Calculated formula: C28 H32 Fe2 N4 O4
• Title of publication: Adducts of hexamethylenetetramine with ferrocenecarboxylic acid and ferrocene-1,1'-dicarboxylic acid: multiple disorder in space groups <i>Fmm</i>2 and <i>Cmcm</i>
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m271 - m274
• a: 9.9496 ± 0.0008 Å
• b: 36.295 ± 0.003 Å
• c: 7.0643 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2551.1 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 42
• Hermann-Mauguin space group symbol: F m m 2
• Hall space group symbol: F 2 -2
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes