Information card for entry 7015528

Structure parameters

• Formula: C52 H51 Cl2 Fe N15 O9
• Calculated formula: C52 H51 Cl2 Fe N15 O9
• SMILES: [Fe]1234([n]5nc(c6ccccc6)cn5Cc5cccc(Cn6cc(c7ccccc7)n[n]26)[n]15)[n]1nc(c2ccccc2)cn1Cc1cccc(Cn2cc(c5ccccc5)n[n]42)[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C.O(CC)CC
• Title of publication: Tridentate complexes of 2,6-bis(4-substituted-1,2,3-triazol-1-ylmethyl)pyridine and its organic azide precursors: an application of the copper(II) acetate-accelerated azide-alkyne cycloaddition.
• Authors of publication: Brotherton, Wendy S.; Guha, Pampa M.; Phan, Hoa; Clark, Ronald J.; Shatruk, Michael; Zhu, Lei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3655 - 3665
• a: 12.4446 ± 0.0009 Å
• b: 14.6888 ± 0.001 Å
• c: 17.0173 ± 0.0012 Å
• α: 114.15 ± 0.001°
• β: 101.255 ± 0.001°
• γ: 96.187 ± 0.001°
• Cell volume: 2722 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 2.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No