Information card for entry 7020546

Structure parameters

• Formula: C44 H52 Cl2 Fe N2 O10
• Calculated formula: C44 H52 Cl2 Fe N2 O10
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C#Cc1ccc(N(CC(=O)OCC)CC(=O)OCC)c(c1)OCCOc1cc(ccc1N(CC(=O)OCC)CC(=O)OCC)C.ClCCl
• Title of publication: Water-soluble, redox-active organometallic calcium chelators.
• Authors of publication: Bhattacharyya, Koyel X.; Boubekeur-Lecaque, Leïla; Tapsoba, Issa; Maisonhaute, Emmanuel; Schöllhorn, Bernd; Amatore, Christian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 47
• Pages of publication: 14257 - 14264
• a: 12.9797 ± 0.001 Å
• b: 13.0797 ± 0.001 Å
• c: 13.7456 ± 0.0011 Å
• α: 96.115 ± 0.005°
• β: 101.424 ± 0.004°
• γ: 93.178 ± 0.004°
• Cell volume: 2267.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No