Information card for entry 1556277

Structure parameters

• Formula: C40 H72 Fe N2 O4
• Calculated formula: C40 H72 Fe N2 O4
• SMILES: C(=O)([c]12[cH]3[Fe]4567891([c]1(C(=O)[O-])[cH]4[cH]5[cH]7[cH]91)[cH]3[cH]6[cH]28)[O-].C(CCCCCCCCCCCCC)[NH3+].C(CCCCCCCCCCCCC)[NH3+]
• Title of publication: Ferrocene based organometallic gelators: a supramolecular synthon approach
• Authors of publication: Sahoo, Pathik; Puranik, Vedavati G.; Patra, A. K.; Sastry, P. U.; Dastidar, Parthasarathi
• Journal of publication: Soft Matter
• Year of publication: 2011
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 3634
• a: 6.3805 ± 0.0008 Å
• b: 9.7435 ± 0.0013 Å
• c: 17.269 ± 0.002 Å
• α: 103.524 ± 0.002°
• β: 97.318 ± 0.002°
• γ: 91.618 ± 0.002°
• Cell volume: 1033.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No