Information card for entry 7221955

Structure parameters

• Formula: C28 H28 B F4 Fe2 N O
• Calculated formula: C28 H28 B F4 Fe2 N O
• 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: 12.7933 ± 0.0006 Å
• b: 13.4321 ± 0.0007 Å
• c: 15.0676 ± 0.0008 Å
• α: 107.118 ± 0.001°
• β: 91.053 ± 0.001°
• γ: 93.358 ± 0.001°
• Cell volume: 2468.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No