Information card for entry 4063310

Structure parameters

• Formula: C29 H39 Fe N O S
• Calculated formula: C29 H39 Fe N O S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[c]51Sc1c(cc(cc1C)C(C)(C)C)C)C(=O)N(C(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: 8.0669 ± 0.0007 Å
• b: 17.146 ± 0.0018 Å
• c: 19.849 ± 0.002 Å
• α: 91.56 ± 0.013°
• β: 90.312 ± 0.012°
• γ: 98.494 ± 0.012°
• Cell volume: 2714.2 ± 0.5 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: 0.1732
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No