Information card for entry 4340302

Structure parameters

• Formula: C24 H18 Cl2 Fe N8 O12
• Calculated formula: C24 H18 Cl2 Fe N8 O12
• SMILES: c12[n](nc(c3ncccc3)o1)[Fe]1([n]3ccccc3c3[n]1nc(c1ccccn1)o3)([n]1ccccc21)(O)O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Study of Heterogeneous Catalysis by Iron-Squarate based 3D Metal Organic Framework for the Transformation of Tetrazines to Oxadiazole derivatives.
• Authors of publication: Goswami, Soumyabrata; Jena, Himanshu Sekhar; Konar, Sanjit
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7071 - 7073
• a: 10.3755 ± 0.001 Å
• b: 11.1693 ± 0.001 Å
• c: 15.1289 ± 0.0012 Å
• α: 90°
• β: 119.098 ± 0.005°
• γ: 90°
• Cell volume: 1532 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No