Information card for entry 7237285

Structure parameters

• Chemical name: NiTSPP-TMPyP
• Formula: C88 H79 N12 Ni O20.5 S4
• Calculated formula: C88 H79 N12 Ni O20.5 S4
• Title of publication: Tuning the optoelectronic characteristics of ionic organic crystalline assemblies
• Authors of publication: Borders, Bryan; Adinehnia, Morteza; Chilukuri, Bhaskar; Ruf, Michael; Hipps, K. W.; Mazur, Ursula
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 4041
• a: 8.3287 ± 0.0005 Å
• b: 16.376 ± 0.001 Å
• c: 29.1881 ± 0.0019 Å
• α: 90°
• β: 92.363 ± 0.003°
• γ: 90°
• Cell volume: 3977.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No