Information card for entry 4322702

Structure parameters

• Formula: C99 H56.5 Cl3.5 I4 N16 Nb
• Calculated formula: C99 H32 Cl9 I4 N16 Nb
• Title of publication: One Step Forward to "Stapled" Bis(phthalocyanine) Metal Complexes: Synthesis, Characterization, and Redox Properties of Bis(phthalocyaninato)niobium(IV). X-ray Crystal Structure of the Monoelectronically Oxidized Species [Pc2Nb](I3)(I2)0.5(ClNP)3.5 (ClNP = 1-Chloronaphthalene)
• Authors of publication: Maria Pia Donzello; Claudio Ercolani; Angiola Chiesi-Villa; Corrado Rizzoli
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 1347 - 1351
• a: 17.702 ± 0.003 Å
• b: 18.708 ± 0.003 Å
• c: 13.504 ± 0.002 Å
• α: 106 ± 0.02°
• β: 93.39 ± 0.02°
• γ: 83.26 ± 0.01°
• Cell volume: 4267.5 ± 1.3 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 295 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: 0.1425
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections: 0.2071
• Weighted residual factors for significantly intense reflections: 0.1697
• Goodness-of-fit parameter for all reflections: 0.997
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No