Information card for entry 4508230

Structure parameters

• Formula: C10 H12 Cu F5 N2 Nb O3
• Calculated formula: C10 H12 Cu F5.01 N2 Nb O2.99
• Title of publication: Alignment of Acentric Units in Infinite Chains: A “Lock and Key” Model
• Authors of publication: Gautier, Romain; Poeppelmeier, Kenneth R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4084
• a: 7.8427 ± 0.0003 Å
• b: 14.319 ± 0.0005 Å
• c: 12.3773 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.97 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No