Information card for entry 2005509

Structure parameters

• Chemical name: 1-5-bis(ferrocenyl)naphthalene
• Formula: C30 H24 Fe2
• Calculated formula: C30 H24 Fe2
• SMILES: [cH]12[cH]3[cH]4[Fe]5678913([c]1([cH]5[cH]6[cH]7[cH]91)c1cccc3c1cccc3[c]13[cH]5[cH]6[cH]7[cH]1[Fe]19%10%113567[cH]3[cH]1[cH]9[cH]%10[cH]%113)[cH]4[cH]28
• Title of publication: 1,5-Diferrocenylnaphthalene
• Authors of publication: McAdam, C. J.; Robinson, B. H.; Simpson, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2404 - 2406
• a: 9.657 ± 0.004 Å
• b: 10.749 ± 0.003 Å
• c: 10.996 ± 0.003 Å
• α: 90°
• β: 110.44 ± 0.03°
• γ: 90°
• Cell volume: 1069.6 ± 0.6 ų
• Cell temperature: 166 ± 2 K
• Ambient diffraction temperature: 166 ± 2 K
• Number of distinct elements: 3
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.0854
• Goodness-of-fit parameter for all reflections: 0.901
• Goodness-of-fit parameter for significantly intense reflections: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No