Information card for entry 7209975

Structure parameters

• Formula: C83 H75 Cu N19 O9 S2
• Calculated formula: C83 H75 Cu N19 O9 S2
• 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: 46.404 ± 0.005 Å
• b: 8.9009 ± 0.0009 Å
• c: 19.4327 ± 0.0019 Å
• α: 90°
• β: 90.374 ± 0.003°
• γ: 90°
• Cell volume: 8026.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No