Information card for entry 7028970

Structure parameters

• Formula: C46 H55 Fe K N4 O6
• Calculated formula: C46 H55 Fe K N4 O6
• Title of publication: A tetradentate metalloligand: synthesis and coordination behaviour of a 2-pyridyl-substituted cyclobutadiene iron complex.
• Authors of publication: Rezaei Rad, Babak; Herrmann, Dirk; Lescop, Christophe; Wolf, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4247 - 4250
• a: 10.8231 ± 0.0002 Å
• b: 21.9105 ± 0.0002 Å
• c: 20.3007 ± 0.0001 Å
• α: 90°
• β: 98.027 ± 0.001°
• γ: 90°
• Cell volume: 4766.93 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No