Information card for entry 7033233

Structure parameters

• Formula: C36 H42 Cl2 Fe N7 O16
• Calculated formula: C36 H42 Cl2 Fe N7 O16
• SMILES: [Fe]1234(OC)[n]5c([C@@H]6[N]2([C@@H]([C@@]2(C[N]4(C[C@]6(C2(O)O)C(=O)OC)[C@@H](c2[n]3cccc2)c2ncccc2)C(=O)OC)c2[n]1cccc2)C)cccc5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N#CC
• Title of publication: Synthesis and transition metal coordination chemistry of a novel hexadentate bispidine ligand.
• Authors of publication: Comba, Peter; Rudolf, Henning; Wadepohl, Hubert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2724 - 2736
• a: 13.353 ± 0.006 Å
• b: 13.488 ± 0.006 Å
• c: 13.681 ± 0.006 Å
• α: 61.283 ± 0.007°
• β: 69.065 ± 0.014°
• γ: 68.674 ± 0.011°
• Cell volume: 1962.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No