Information card for entry 7225188

Structure parameters

• Formula: C34 H28 Fe N2 O10
• Calculated formula: C34 H28 Fe N2 O10
• SMILES: c1c2c3C(c4c(O)cccc4C(=O)c3cc1)=[O][Fe]1(O2)([O]=CN(C)C)(Oc2cccc3c2C(c2c(cccc2C3=O)O)=[O]1)[O]=CN(C)C
• Title of publication: Transition metal coordination complexes of chrysazin
• Authors of publication: Beldon, Patrick J.; Henke, Sebastian; Monserrat, Bartomeu; Tominaka, Satoshi; Stock, Norbert; Cheetham, Anthony K.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5121
• a: 10.0131 ± 0.0004 Å
• b: 8.4169 ± 0.0004 Å
• c: 18.1414 ± 0.0008 Å
• α: 90°
• β: 100.448 ± 0.004°
• γ: 90°
• Cell volume: 1503.59 ± 0.12 ų
• Cell temperature: 269.95 ± 0.1 K
• Ambient diffraction temperature: 269.95 ± 0.1 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 all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No