Information card for entry 4063308

Structure parameters

• Formula: C29 H39 Fe N O Se
• Calculated formula: C29 H39 Fe N O Se
• SMILES: [Se]([c]12[c]3([Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29)C(=O)N(C(C)C)C(C)C)c1c(cc(cc1C)C(C)(C)C)C
• 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: 7.6049 ± 0.0006 Å
• b: 12.2227 ± 0.001 Å
• c: 15.1327 ± 0.0012 Å
• α: 90.729 ± 0.01°
• β: 93.247 ± 0.01°
• γ: 104.268 ± 0.01°
• Cell volume: 1360.53 ± 0.19 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: 0.0532
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No