Information card for entry 7028971

Structure parameters

• Formula: C34 H31 Fe N4
• Calculated formula: C34 H31 Fe N4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]1672345[C]2(=[C]1([C]6(=[C]72c1ncccc1)c1ncccc1)c1ncccc1)c1ncccc1)C)C)C)C
• 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: 13.6884 ± 0.0002 Å
• b: 14.1246 ± 0.0002 Å
• c: 15.0838 ± 0.0002 Å
• α: 90°
• β: 113.276 ± 0.001°
• γ: 90°
• Cell volume: 2678.99 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No