Information card for entry 7216223

Structure parameters

• Formula: C34 H32 Cl4 Fe2 N8 O12
• Calculated formula: C34 H32 Cl4 Fe2 N8 O12
• SMILES: c1c[n+](c[nH]1)Cc1ccc(C[n+]2c[nH]cc2)cc1.c1[nH]cc[n+]1Cc1ccc(C[n+]2c[nH]cc2)cc1.O1C2=C(O[Fe]3(O2)(OC(=O)C(=O)O3)(Cl)Cl)O[Fe]21(OC(=O)C(=O)O2)(Cl)Cl
• Title of publication: Design and syntheses of hybrid supramolecular architectures: based on [Fe(C2O4)3]3− metallotectons and diverse organic cations
• Authors of publication: Wang, Lei; Wang, Wenqiang; Guo, Dong; Zhang, Ao; Song, Yaoguang; Zhang, Yiheng; Huang, Keke
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 5437
• a: 10.6758 ± 0.0008 Å
• b: 10.7457 ± 0.0008 Å
• c: 10.8774 ± 0.0009 Å
• α: 113.219 ± 0.008°
• β: 109.138 ± 0.007°
• γ: 99.294 ± 0.006°
• Cell volume: 1020.84 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No