Information card for entry 7012175

Structure parameters

• Formula: C45 H41 B Co N O3
• Calculated formula: C45 H41 B Co N O3
• SMILES: [Co]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.992 ± 0.002 Å
• b: 39.148 ± 0.007 Å
• c: 13.195 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7228 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.1206
• Goodness-of-fit parameter for all reflections: 0.922
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No