Information card for entry 7012178

Structure parameters

• Formula: C32 H32 Fe N2 O6
• Calculated formula: C32 H32 Fe N2 O6
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)N[C@H](C(=O)OC)Cc1ccccc1)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Title of publication: Organometallic β-turn mimetics. A structural and spectroscopic study of inter-strand hydrogen bonding in ferrocene and cobaltocenium conjugates of amino acids and dipeptides
• Authors of publication: van Staveren, Dave R.; Weyhermüller, Thomas; Metzler-Nolte, Nils
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 2
• Pages of publication: 210
• a: 22.332 ± 0.0015 Å
• b: 22.332 ± 0.0015 Å
• c: 10.369 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4478.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections: 0.1567
• Weighted residual factors for significantly intense reflections: 0.1337
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No