Information card for entry 1506821

Structure parameters

• Formula: C36 H43 Fe2 N6 O4 S2
• Calculated formula: C36 H43 Fe2 N6 O4 S2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@@H](C)C(=O)NCCSSCCNC(=O)[C@@H](NC(=O)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)C)[cH]1[cH]5[cH]6[cH]7[cH]81.N#CC.N#CC
• Title of publication: Electrochemical and Surface Study of Ferrocenoyl Oligopeptides
• Authors of publication: Bediako-Amoa, Irene; Sutherland, Todd C.; Li, Chen-Zhong; Silerova, Roberta; Kraatz, Heinz-Bernhard
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 2
• Pages of publication: 704
• a: 11.8218 ± 0.001 Å
• b: 17.0636 ± 0.0015 Å
• c: 18.9362 ± 0.0016 Å
• α: 90°
• β: 98.624 ± 0.002°
• γ: 90°
• Cell volume: 3776.7 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No