Information card for entry 4087499

Structure parameters

• Formula: C50 H60 Cl2 Fe2 N2 Zn
• Calculated formula: C50 H60 Cl2 Fe2 N2 Zn
• SMILES: [Zn]1(Cl)(Cl)[n]2c(c3[n]1ccc(c3)/C=C/[c]13[c]4([Fe]56789%101([c]3([c]8(C)[c]49C)C)[c]1([c]5(C)[cH]%10[c]6([c]71C)C)C)C)cc(/C=C/[c]13[Fe]456789%10([c]1([c]4([c]5([c]36C)C)C)C)[c]1([c]%10([c]9([c]8([cH]71)C)C)C)C)cc2
• 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: 17.267 ± 0.003 Å
• b: 15.009 ± 0.003 Å
• c: 17.57 ± 0.004 Å
• α: 90°
• β: 95.29 ± 0.015°
• γ: 90°
• Cell volume: 4534.1 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1952
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No