Information card for entry 7110855

Structure parameters

• Formula: C9 H18 Fe N3 O6
• Calculated formula: C9 H18 Fe N3 O6
• SMILES: [Fe]123(ON(=[O]1)=C(C)C)(ON(=[O]3)=C(C)C)ON(=[O]2)=C(C)C
• Title of publication: Preparation and characterization of homoleptic and ethoxy-bridged nitronato iron(iii) complexes
• Authors of publication: Kovács, Tibor; Speier, Gábor; Réglier, Marius; Giorgi, Michel; Vértes, Attila; Vankó, György
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 469
• a: 12.395 ± 0.001 Å
• b: 9.226 ± 0.001 Å
• c: 13.343 ± 0.001 Å
• α: 90 ± 0.001°
• β: 109.082 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 1442 ± 0.2 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.033
• Goodness-of-fit parameter for significantly intense reflections: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: xray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No