Information card for entry 4065642

Structure parameters

• Chemical name: (E)-1-ethenylferrocenyl-4-(4-ethynyl-N-methyl-1,8-naphthalimide)benzene
• Formula: C39 H29 Fe N O2
• Calculated formula: C39 H29 Fe N O2
• SMILES: CN1C(=O)c2cccc3c(ccc(C1=O)c23)C#Cc1ccc(cc1)/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.c1ccccc1
• Title of publication: Ferrocenyl−Naphthalimide Donor−Acceptor Dyads with Aromatic Spacer Groups
• Authors of publication: McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Tagg, Tei
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2474
• a: 16.275 ± 0.005 Å
• b: 9.665 ± 0.005 Å
• c: 18.385 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.922 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2848.7 ± 1.9 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• 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: 0.1244
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2319
• Weighted residual factors for all reflections included in the refinement: 0.2514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No