Information card for entry 7232570

Structure parameters

• Formula: C88 H65.5 Fe2 N20 Na2 O28.94
• Calculated formula: C88 H65.5 Fe2 N20 Na2 O28.94
• SMILES: [n]12c(cccc1)c1cccc[n]1[Fe]132([n]2ccccc2c2[n]1cccc2)[n]1ccccc1c1cccc[n]31.O.[O-]C1=C(N(=O)=O)C(=O)C([O-])=C(C1=O)N(=O)=O.c12cccc[n]2[Fe]23([n]4ccccc4c4cccc[n]34)([n]3ccccc3c3cccc[n]23)[n]2c1cccc2.c1cccc(c2ccccn2)n1.[O-]C1=C(N(=O)=O)C(=O)C([O-])=C(C1=O)N(=O)=O.[Na+].[Na+].[O-]C1=C(N(=O)=O)C(=O)C([O-])=C(C1=O)N(=O)=OO.O.O.O
• Title of publication: Nitranilic acid as a basis for construction of coordination polymers: from discrete monomers to 3D networks
• Authors of publication: Milašinović, Valentina; Molčanov, Krešimir
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 2962
• a: 11.7176 ± 0.0001 Å
• b: 28.5764 ± 0.0002 Å
• c: 13.3497 ± 0.0001 Å
• α: 90°
• β: 100.097 ± 0.001°
• γ: 90°
• Cell volume: 4400.87 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No