Information card for entry 7031207

Structure parameters

• Formula: C12 H13 Cl3 Fe N5 O
• Calculated formula: C12 H13 Cl3 Fe N5 O
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3[nH]ccc3c3[n]1c(ccc3)c1[n]2[nH]cc1.OC
• Title of publication: Synthesis and structure of a ferric complex of 2,6-di(1H-pyrazol-3-yl)pyridine and its excellent performance in the redox-controlled living ring-opening polymerization of ε-caprolactone.
• Authors of publication: Fang, Yang-Yang; Gong, Wei-Jie; Shang, Xiu-Juan; Li, Hong-Xi; Gao, Jun; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8282 - 8289
• a: 16.268 ± 0.003 Å
• b: 12.616 ± 0.003 Å
• c: 15.815 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3245.8 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No