Information card for entry 7020547

Structure parameters

• Formula: C54 H56 Fe2 N2 O10
• Calculated formula: C54 H56 Fe2 N2 O10
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81C#Cc1ccc(N(CC(=O)OCC)CC(=O)OCC)c(OCCOc2cc(ccc2N(CC(=O)OCC)CC(=O)OCC)C#C[c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[cH]2[cH]7[cH]8[cH]9[cH]%102)c1
• 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: 12.92 ± 0.0015 Å
• b: 13.107 ± 0.0014 Å
• c: 18.319 ± 0.0015 Å
• α: 69.343 ± 0.008°
• β: 77.511 ± 0.007°
• γ: 62.753 ± 0.007°
• Cell volume: 2575.1 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No