Information card for entry 4505726

Structure parameters

• Formula: C68 H64 Fe2 N4 O10
• Calculated formula: C68 H62 Fe2 N4 O10
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C=C/c1c(cncc1)C)[c]1([cH]5[cH]6[cH]7[cH]81)/C=C/c1c(cncc1)C.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1c(c[nH+]cc1)C)[c]1([cH]5[cH]6[cH]7[cH]81)/C=C/c1c(c[nH+]cc1)C.c1(cc(ccc1)C(=O)O)C(=O)[O-].c1(cc(ccc1)C(=O)[O-])C(=O)O.O.O
• 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: 9.396 ± 0.001 Å
• b: 10.246 ± 0.001 Å
• c: 16.126 ± 0.001 Å
• α: 99.329 ± 0.004°
• β: 101.505 ± 0.005°
• γ: 106.72 ± 0.005°
• Cell volume: 1416.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No