Information card for entry 4087501

Structure parameters

• Formula: C53.5 H60.5 Cl2.5 Fe2 N2 O3 Re
• Calculated formula: C53.5 H60.5 Cl2.5 Fe2 N2 O3 Re
• Title of publication: Nonlinear Optical Chromophores with Two Ferrocenyl, Octamethylferrocenyl, or 4-(Diphenylamino)phenyl Groups Attached to Rhenium(I) or Zinc(II) Centers
• Authors of publication: Coe, Benjamin J.; Foxon, Simon P.; Pilkington, Rachel A.; Sánchez, Sergio; Whittaker, Daniel; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1701
• a: 15.8819 ± 0.0006 Å
• b: 14.5187 ± 0.0007 Å
• c: 24.1193 ± 0.0008 Å
• α: 90°
• β: 105.931 ± 0.003°
• γ: 90°
• Cell volume: 5347.9 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No