Information card for entry 7221956

Structure parameters

• Formula: C29 H29 Fe2 N O
• Calculated formula: C29 H29 Fe2 N O
• SMILES: [Fe]12345678([cH]9[cH]2[c]1(/C=C/1CN(C/C(=C\[c]2%10[cH]%11[Fe]%12%13%14%15%16%172([cH]%11[cH]%13[cH]%10%12)[cH]2[cH]%15[cH]%16[cH]%14[cH]%172)C1=O)CC)[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]8[cH]71
• 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: 6.012 ± 0.003 Å
• b: 12.956 ± 0.006 Å
• c: 14.4 ± 0.007 Å
• α: 90°
• β: 94.957 ± 0.008°
• γ: 90°
• Cell volume: 1117.4 ± 0.9 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: 0.0869
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No