Information card for entry 7053162

Structure parameters

• Formula: C21 H28 Fe N O3
• Calculated formula: C21 H28 Fe N O3
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)COC(=O)C1CC([N](=O)C(C1)(C)C)(C)C
• Title of publication: Structures and properties of ferrocene derivatives with different kinds of nitroxide radicals
• Authors of publication: Nakatsuji, Shin'ichi; Fujiwara, Kazuya; Akutsu, Hiroki; Yamada, Jun-ichi; Satoh, Masaharu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 8
• Pages of publication: 2468
• a: 6.0132 ± 0.0013 Å
• b: 14.588 ± 0.004 Å
• c: 22.279 ± 0.005 Å
• α: 90°
• β: 95.358 ± 0.005°
• γ: 90°
• Cell volume: 1945.8 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No