Information card for entry 7216225

Structure parameters

• Formula: C16 H18 Fe K N4 O13
• Calculated formula: C16 H18 Fe K N4 O13
• SMILES: [Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(O3)=O.[K+].n1(c[nH+]cc1)CCCCn1c[nH+]cc1.O
• 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: 14.7204 ± 0.0005 Å
• b: 16.3987 ± 0.0006 Å
• c: 18.7939 ± 0.0007 Å
• α: 90°
• β: 103.259 ± 0.001°
• γ: 90°
• Cell volume: 4415.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No