Information card for entry 7039375

Structure parameters

• Common name: aja073x
• Formula: C30 H25 Cl2 Fe N7 O9
• Calculated formula: C30 H25 Cl2 Fe N7 O9
• SMILES: C12(c3cccc[n]3[Fe]34([n]5c1cccc5c1cccc[n]31)([n]1c2cccc1c1cccc[n]41)[N]#CC)O.CC#N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Shaping and enforcing coordination spheres: probing the ability of tripodal ligands to favour trigonal prismatic geometry.
• Authors of publication: Knight, James C.; Amoroso, Angelo J.; Edwards, Peter G.; Singh, Neha; Ward, Benjamin D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10630 - 10642
• a: 10.1576 ± 0.0002 Å
• b: 11.9556 ± 0.0003 Å
• c: 15.5564 ± 0.0005 Å
• α: 95.17 ± 0.001°
• β: 100.148 ± 0.001°
• γ: 93.001 ± 0.001°
• Cell volume: 1847.56 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No