Information card for entry 7221954

Structure parameters

• Formula: C28 H28 B F4 Fe2 N O
• Calculated formula: C28 H28 B F4 Fe2 N O
• SMILES: [Fe]12345678([cH]9[cH]6[cH]3[cH]1[c]29/C=C1\C[NH+](C/C(=C\[c]23[Fe]69%10%11%12%13%14([cH]2[cH]9[cH]%10[cH]36)[cH]2[cH]%12[cH]%11[cH]%14[cH]%132)C1=O)C)[cH]1[cH]8[cH]7[cH]4[cH]51.[B](F)(F)(F)[F-]
• 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: 15.228 ± 0.0008 Å
• b: 14.2504 ± 0.0008 Å
• c: 11.8362 ± 0.0006 Å
• α: 90°
• β: 110.265 ± 0.001°
• γ: 90°
• Cell volume: 2409.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No