Information card for entry 4103200

Structure parameters

• Formula: C27 H32 Fe N4 O3.5 S
• Calculated formula: C27 H32 Fe N4 O3.5 S
• SMILES: [Fe](Sc1ccccc1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(N=O)N=O.O.O
• Title of publication: A {Fe(NO)3}10 Trinitrosyliron Complex Stabilized by an N-Heterocyclic Carbene and the Cationic and Neutral {Fe(NO)2}9/10 Products of Its NO Release
• Authors of publication: Chung-Hung Hsieh; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14118 - 14125
• a: 16.344 ± 0.012 Å
• b: 8.202 ± 0.006 Å
• c: 22.232 ± 0.017 Å
• α: 90°
• β: 93.201 ± 0.009°
• γ: 90°
• Cell volume: 2976 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No