Information card for entry 7221953

Structure parameters

• Formula: C28 H27 Fe2 N O
• Calculated formula: C28 H27 Fe2 N O
• SMILES: [Fe]12345678([cH]9[cH]2[cH]4[c]3([cH]19)/C=C/1CN(C)C/C(=C\[c]23[cH]4[Fe]9%10%11%12%13%142([cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%13[cH]%14[cH]%122)C1=O)[cH]1[cH]7[cH]5[cH]8[cH]61
• Title of publication: Structures of the conformational isomers and polymorph modifications of N-substituted 2,6-(E,E)-bis(ferrocenylidene)piperid-4-ones: photo- and electrochemically induced E/Z isomerization
• Authors of publication: Romanov, Alexander S.; Shapovalov, Alexey V.; Angles, Gary F.; Timofeeva, Tatiana V.; Corsini, Maddalena; Fusi, Stefania; Fabrizi de Biani, Fabrizia
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 39
• Pages of publication: 7564
• a: 5.982 ± 0.0007 Å
• b: 12.7479 ± 0.0015 Å
• c: 14.4154 ± 0.0017 Å
• α: 90°
• β: 95.467 ± 0.003°
• γ: 90°
• Cell volume: 1094.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No