Information card for entry 4084195

Structure parameters

• Formula: C54 H56 Fe4 N2 Pt
• Calculated formula: C54 H56 Fe4 N2 Pt
• SMILES: C(#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[Pt]([NH]=C(CCCC)[c]12[cH]3[cH]4[Fe]5678923([cH]1[cH]46)[cH]1[cH]5[cH]9[cH]8[cH]71)(C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[NH]=C(CCCC)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: From Ferrocenecarbonitriles to Ferrocenylimines: Synthesis, Structure, and Reaction Chemistry
• Authors of publication: Strehler, Frank; Hildebrandt, Alexander; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4279
• a: 9.8536 ± 0.0006 Å
• b: 10.5344 ± 0.0005 Å
• c: 11.093 ± 0.0006 Å
• α: 91.905 ± 0.004°
• β: 99.298 ± 0.005°
• γ: 108.556 ± 0.005°
• Cell volume: 1072.85 ± 0.11 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No