Information card for entry 1556275

Structure parameters

• Formula: C36 H64 Fe N2 O4
• Calculated formula: C36 H64 Fe N2 O4
• SMILES: C(=O)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(C(=O)[O-])[cH]1[cH]6[cH]7[cH]82)[O-].C([NH3+])CCCCCCCCCCC.C(CCCCCCCCCCC)[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: 6.3523 ± 0.001 Å
• b: 9.7708 ± 0.0015 Å
• c: 15.689 ± 0.003 Å
• α: 74.333 ± 0.003°
• β: 86.777 ± 0.003°
• γ: 88.341 ± 0.003°
• Cell volume: 936 ± 0.3 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: 0.0592
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No