Information card for entry 7012177

Structure parameters

• Formula: C43 H39 B Co N O
• Calculated formula: C43 H39 B Co N O
• SMILES: [Co]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@@H](C)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.[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: 9.4932 ± 0.0006 Å
• b: 9.9247 ± 0.0008 Å
• c: 9.9474 ± 0.0008 Å
• α: 97.9 ± 0.02°
• β: 92.8 ± 0.02°
• γ: 115.51 ± 0.02°
• Cell volume: 831.68 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.0895
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No