Information card for entry 4312911

Structure parameters

• Formula: C99 H56.5 Cl3.5 N16 Nb
• Calculated formula: C99 Cl3.5 N16 Nb
• Title of publication: "Stapled" Bis(phthalocyaninato)niobium(IV), Pc2Nb: X-ray Crystal Structure, Chemical and Electrochemical Behavior, and Theoretical Studies. Perspectives for the Use of Pc2Nb (Thin Films) as an "Optically Passive Electrode" in Electrochromic Devices
• Authors of publication: Elvira M. Bauer; Maria Pia Donzello; Claudio Ercolani; Enrico Masetti; Stefania Panero; Giampaolo Ricciardi; Angela Rosa; Angiola Chiesi-Villa; Corrado Rizzoli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 283 - 293
• a: 16.765 ± 0.003 Å
• b: 23.8 ± 0.004 Å
• c: 19.421 ± 0.004 Å
• α: 90 ± 0°
• β: 92.51 ± 0.02°
• γ: 90 ± 0°
• Cell volume: 7742 ± 2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1411
• Weighted residual factors for significantly intense reflections: 0.1222
• Goodness-of-fit parameter for all reflections: 0.884
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No