Information card for entry 7232568

Structure parameters

• Formula: C78 H48 Fe2 N18 Na2 O30
• Calculated formula: C78 H48 Fe2 N18 Na2 O30
• SMILES: C1(=C(C(=O)C([O-])=C(C1=O)N(=O)=O)N(=O)=O)[O-].c1cccc2c3[n](cccc3)[Fe]34([n]12)([n]1ccccc1c1[n]3cccc1)[n]1ccccc1c1[n]4cccc1.O.O.O.O.O.O=N(=O)C1=C(C(C(=C([O-])C1=O)N(=O)=O)=O)[O-].[Na+].[Na+].O.C1(=C(C(=O)C([O-])=C(C1=O)N(=O)=O)N(=O)=O)[O-].c1cccc2c3[n]([Fe]45([n]12)([n]1ccccc1c1[n]4cccc1)[n]1ccccc1c1[n]5cccc1)cccc3.[Na+]
• 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: 14.482 ± 0.0008 Å
• b: 14.482 ± 0.0008 Å
• c: 21.7912 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3957.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.2312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No