Information card for entry 7209972

Structure parameters

• Formula: C80 H78 Cd Cl2 N14 O18
• Calculated formula: C80 H80 Cd Cl2 N14 O18
• Title of publication: Polyrotaxane frameworks containing N,N′,N′′-(4,4′,4′′-nitrilotris(4,1-phenylene))triisonicotinamide: structural and luminescent properties
• Authors of publication: Tzeng, Biing-Chiau; Chao, An; Selvam, TamilSelvi; Chang, Tsung-Yi
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5337
• a: 49.033 ± 0.002 Å
• b: 8.9877 ± 0.0003 Å
• c: 18.4357 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8124.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No