Information card for entry 7042516

Structure parameters

• Formula: C77 H74.5 Fe N9.5 O12
• Calculated formula: C77 H74.5 Fe N9.5 O12
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CC(=O)OC)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CC(=O)OC)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Metal coordination of ferrocene-histidine conjugates.
• Authors of publication: Ferranco, Annaleizle; Basak, Shibaji; Lough, Alan; Kraatz, Heinz-Bernhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4844 - 4859
• a: 21.9756 ± 0.0004 Å
• b: 21.9756 ± 0.0004 Å
• c: 30.3333 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14648.8 ± 0.6 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.2713
• Weighted residual factors for all reflections included in the refinement: 0.2975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No