Information card for entry 2018145

Structure parameters

• Chemical name: 3,3'-[(<i>E</i>,<i>E</i>)-ferrocene-1,1'-diyldimethylidyne]diindolin-2-one dichloromethane disolvate
• Formula: C30 H24 Cl4 Fe N2 O2
• Calculated formula: C30 H24 Cl4 Fe N2 O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)/C=C\1C(=O)Nc2c1cccc2)/C=C1/C(=O)Nc2c1cccc2.C(Cl)Cl.C(Cl)Cl
• Title of publication: The Knoevenagel product of indolin-2-one and ferrocene-1,1'-dicarbaldehyde
• Authors of publication: Spencer, John; Nielsen, Birthe V.; Thomas, Michael J. K.; Male, Louise; Coles, Simon J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m245 - m248
• a: 7.8609 ± 0.0002 Å
• b: 14.1905 ± 0.0004 Å
• c: 49.5413 ± 0.0012 Å
• α: 90°
• β: 90.099 ± 0.001°
• γ: 90°
• Cell volume: 5526.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1075
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes