Information card for entry 7706817

Structure parameters

• Formula: C24 H26 Fe N2 O2
• Calculated formula: C24 H26 Fe N2 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)c1ccccc1
• 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: 8.80821 ± 0.00015 Å
• b: 10.91184 ± 0.00019 Å
• c: 11.1489 ± 0.0002 Å
• α: 90°
• β: 105.48 ± 0.0018°
• γ: 90°
• Cell volume: 1032.69 ± 0.03 ų
• Cell temperature: 128 ± 5 K
• Ambient diffraction temperature: 128 ± 5 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No