Information card for entry 4349189

Structure parameters

• Formula: C21 H41 Cl Fe2 N12 O8
• Calculated formula: C21 H41 Cl Fe2 N12 O8
• SMILES: c1c2C[N]34CC[N]5(CC[N](CC3)(C)[Fe]45(n2[n]2c1C[N]13CC[N]4(CC[N](CC1)(C)[Fe]234(N=O)N=O)C)(N=O)N=O)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Reductive Transformations of a Pyrazolate-Based Bioinspired Diiron-Dinitrosyl Complex.
• Authors of publication: Kindermann, Nicole; Schober, Anne; Demeshko, Serhiy; Lehnert, Nicolai; Meyer, Franc
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11538 - 11550
• a: 13.024 ± 0.003 Å
• b: 9.1413 ± 0.0018 Å
• c: 13.691 ± 0.003 Å
• α: 90°
• β: 103.89 ± 0.03°
• γ: 90°
• Cell volume: 1582.3 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2399
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No