Information card for entry 4087500

Structure parameters

• Formula: C39 H35 Cl3 Fe2 N2 O4 Zn
• Calculated formula: C39 H35 Cl3 Fe2 N2 O4 Zn
• SMILES: [Zn]1(OC(=O)C)(OC(=O)C)[n]2ccc(cc2c2[n]1ccc(c2)/C=C/[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]5[cH]6[cH]7[cH]81)/C=C/[c]12[Fe]3456789([cH]%10[cH]7[cH]8[cH]9[cH]6%10)[cH]([cH]25)[cH]3[cH]14.ClC(Cl)Cl
• 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: 9.8429 ± 0.0003 Å
• b: 12.5224 ± 0.0003 Å
• c: 15.4312 ± 0.0004 Å
• α: 84.808 ± 0.002°
• β: 73.656 ± 0.002°
• γ: 84.961 ± 0.002°
• Cell volume: 1813.77 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No