Information card for entry 7701352

Structure parameters

• Formula: C68 H68 F4 Mn N20 O6
• Calculated formula: C68 H68 F4 Mn N20 O6
• Title of publication: Unusual donor-acceptor system MnIIPc-TCNQ/F4-TCNQ and the properties of the mixed single crystals of the metal phthalocyanines with organic acceptor molecules
• Authors of publication: Kataeva, Olga; Metlushka, Kirill; Ivshin, Kamil; Nikitina, Kristina; Alfonsov, Vladimir; Vandyukov, Alexander; Khrizanforov, Mikhail; Budnikova, Yulia H.; Sinyashin, Oleg Geroldovich; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Knupfer, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 8.7022 ± 0.0002 Å
• b: 11.6296 ± 0.0003 Å
• c: 16.834 ± 0.0004 Å
• α: 74.6 ± 0.001°
• β: 79.863 ± 0.001°
• γ: 89.045 ± 0.001°
• Cell volume: 1616.03 ± 0.07 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No