Information card for entry 4063306

Structure parameters

• Formula: C23 H27 Fe N O Se
• Calculated formula: C23 H27 Fe N O Se
• SMILES: [Se]([c]12[Fe]3456789([cH]%10[cH]6[cH]5[cH]4[cH]3%10)[c]1([cH]9[cH]8[cH]27)C(=O)N(C(C)C)C(C)C)c1ccccc1
• Title of publication: Protection against Peroxynitrite-Mediated Nitration Reaction by Intramolecularly Coordinated Diorganoselenides
• Authors of publication: Sangit Kumar; Harkesh B. Singh; Gotthelf Wolmershäuser
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 382 - 393
• a: 7.3377 ± 0.0007 Å
• b: 11.686 ± 0.0013 Å
• c: 13.4351 ± 0.0016 Å
• α: 66.42 ± 0.012°
• β: 85.705 ± 0.013°
• γ: 86.313 ± 0.012°
• Cell volume: 1052.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No