Information card for entry 7701353

Structure parameters

• Formula: C68 H72 Mn N20 O6
• Calculated formula: C68 H72 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: 8.761 ± 0.0008 Å
• b: 11.1909 ± 0.001 Å
• c: 17.2255 ± 0.0015 Å
• α: 71.657 ± 0.006°
• β: 76.151 ± 0.005°
• γ: 87.937 ± 0.006°
• Cell volume: 1555 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No