Information card for entry 2013503

Structure parameters

• Chemical name: Hexamethylenetetramine‒ferrocene-1,1'-dicarboxylic acid (1/1)
• Formula: C18 H22 Fe N4 O4
• Calculated formula: C18 H22 Fe 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: 10.0096 ± 0.0004 Å
• b: 7.1396 ± 0.0002 Å
• c: 24.2841 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.45 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes