Information card for entry 4505728

Structure parameters

• Formula: C98 H88 Fe3 N6 O16
• Calculated formula: C98 H88 Fe3 N6 O16
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)/C=C/c1ccncc1)/C=C/c1ccncc1.n1ccc(/C=C/[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)/C=C/c2ccncc2)cc1.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.C1COCCO1.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.C1COCCO1
• Title of publication: Self-Assembly of Organometallic−Organic Hybrid Supramolecular Arrays from Ferrocenyl Dipyridines and Aromatic Carboxylic Acids
• Authors of publication: Lee, In Su; Shin, Dong Mok; Chung, Young Keun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 521
• a: 27.972 ± 0.001 Å
• b: 19.622 ± 0.001 Å
• c: 17.275 ± 0.001 Å
• α: 90°
• β: 112.206 ± 0.002°
• γ: 90°
• Cell volume: 8778.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No