Information card for entry 7214451

Structure parameters

• Formula: C10 H20 Fe N8 O10
• Calculated formula: C10 H20 Fe N8 O10
• SMILES: [Fe]12([OH2])([OH2])(OC(=O)C3N1N(C(=O)N(N=3)C)C)OC(=O)C1N2N(C(=O)N(N=1)C)C.O.O
• Title of publication: A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
• Authors of publication: Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 9086 - 9095
• a: 9.1722 ± 0.0007 Å
• b: 9.5972 ± 0.0007 Å
• c: 10.5527 ± 0.0008 Å
• α: 84.837 ± 0.002°
• β: 83.709 ± 0.002°
• γ: 80.095 ± 0.002°
• Cell volume: 907.17 ± 0.12 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No