Information card for entry 7706818

Structure parameters

• Formula: C26 H31 Fe N3 O2
• Calculated formula: C26 H31 Fe N3 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(cc1)N(C)C
• Title of publication: A ferrocene-based pseudopeptide chiroptical switch.
• Authors of publication: Opačak, Saša; Babić, Darko; Perić, Berislav; Marinić, Željko; Smrečki, Vilko; Pem, Barbara; Vinković Vrček, Ivana; Kirin, Srećko I
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 4504 - 4511
• a: 8.9319 ± 0.0002 Å
• b: 11.0143 ± 0.0003 Å
• c: 24.0525 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2366.25 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No