Information card for entry 7242026

Structure parameters

• Formula: C50 H46.5 Na4 O16.25
• Calculated formula: C50 H46 Na4 O16.25
• Title of publication: Structural modulation of the photophysical and electronic properties of pyrene-based 3D metal‒organic frameworks derived from s-block metals
• Authors of publication: Coleman, Christopher N.; Tapping, Patrick C.; Huxley, Michael T.; Kee, Tak W.; Huang, David M.; Doonan, Christian J.; Sumby, Christopher J.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 82 - 90
• a: 22.8138 ± 0.0011 Å
• b: 7.9496 ± 0.0004 Å
• c: 26.091 ± 0.0011 Å
• α: 90°
• β: 96.564 ± 0.004°
• γ: 90°
• Cell volume: 4700.9 ± 0.4 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No