Information card for entry 7012773

Structure parameters

• Formula: C22 H8 Fe K2 N8 O10
• Calculated formula: C22 H8 Fe K2 N8 O10
• SMILES: C(C(C#N)=C1C(C(=C(C#N)C#N)C(=O)C1=O)=[O])#[N][Fe]([OH2])([OH2])([N]#CC(=C1C(=O)C(=O)C(=C(C#N)C#N)C1=O)C#N)([OH2])[OH2].[K+].[K+]
• Title of publication: Diversity of the coordination modes of Croconate Violet. Crystal structures, spectroscopic characterization and redox studies of mono-, di- and poly-nuclear iron(ii) complexesElectronic supplementary information (ESI) available: Table S1, hydrogen bonding interactions in the complexes. See http://www.rsc.org/suppdata/dt/b3/b300960m/
• Authors of publication: Soula, Brigitte; Galibert, Anne Marie; Donnadieu, Bruno; Fabre, Paul-Louis
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 2449
• a: 9.3903 ± 0.0009 Å
• b: 6.9968 ± 0.0005 Å
• c: 19.461 ± 0.002 Å
• α: 90°
• β: 92.818 ± 0.012°
• γ: 90°
• Cell volume: 1277.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No