Information card for entry 1566278

Structure parameters

• Formula: C187 H120 F9 N62 Nd O57.5 S3 Zn16
• Calculated formula: C185 H120 F3 N56 Nd O51.5 S Zn16
• Title of publication: Tuning the photophysical properties of lanthanide(iii)/zinc(ii) 'encapsulated sandwich' metallacrowns emitting in the near-infrared range.
• Authors of publication: Eliseeva, Svetlana V.; Nguyen, Tu N.; Kampf, Jeff W.; Trivedi, Evan R.; Pecoraro, Vincent L.; Petoud, Stéphane
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2919 - 2931
• a: 29.7978 ± 0.0004 Å
• b: 29.7978 ± 0.0004 Å
• c: 27.541 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24453.9 ± 1.7 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 8
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No