Information card for entry 7001372

Structure parameters

• Formula: C23 H22 Fe N2 O2
• Calculated formula: C23 H22 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@H](C(=O)NCC#C)Cc1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and characterisation of hetero-bimetallic organometallic phenylalanine and PNA monomer derivatives
• Authors of publication: Gasser, Gilles; Brosch, Oliver; Ewers, Alexandra; Weyhermüller, Thomas; Metzler-Nolte, Nils
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 22
• Pages of publication: 4310 - 4317
• a: 9.686 ± 0.001 Å
• b: 9.686 ± 0.001 Å
• c: 36.733 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2984.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No