Information card for entry 4327835

Structure parameters

• Common name: VOTTDPz
• Chemical name: vanadyl tetrakisthiadiazoleporphyrazine
• Formula: C16 N16 O S4 V
• Calculated formula: C16 N16 O S4 V
• SMILES: [V]123([N]4=C5N=C6[N]2=C(N=C2[N]3=C(c3nsnc23)N=C2[N]1=C(N=C4c1nsnc51)c1nsnc21)c1nsnc61)=O
• Title of publication: Crystal Structure, Spin Polarization, Solid-State Electrochemistry, and High n-Type Carrier Mobility of a Paramagnetic Semiconductor: Vanadyl Tetrakis(thiadiazole)porphyrazine
• Authors of publication: Yasuhito Miyoshi; Kouji Takahashi; Takuya Fujimoto; Hirofumi Yoshikawa; Michio M. Matsushita; Yukio Ouchi; Mikael Kepenekian; Vincent Robert; Maria Pia Donzello; Claudio Ercolani; Kunio Awaga
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 456 - 462
• a: 7.0675 ± 0.0015 Å
• b: 22.183 ± 0.005 Å
• c: 24.77 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3883.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No