Information card for entry 7216220

Structure parameters

• Formula: C18 H32 Cl Fe N24 O14
• Calculated formula: C18 H32 Cl Fe N24 O14
• SMILES: [Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O3)OC(=O)C(=O)O2.[nH+]1c(nc(nc1N)N)N.Nc1[nH+]c(nc(n1)N)N.n1c(nc([nH+]c1N)N)N.n1c(nc([nH+]c1N)N)N.O.O.[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: 11.597 ± 0.004 Å
• b: 22.299 ± 0.007 Å
• c: 13.655 ± 0.005 Å
• α: 90°
• β: 94.344 ± 0.006°
• γ: 90°
• Cell volume: 3521 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No