Information card for entry 7242025

Structure parameters

• Formula: C98.25 H83.25 K9 N3.25 O38.5
• Calculated formula: C91 H51 K9 N O26.5
• 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: 17.329 ± 0.004 Å
• b: 36.085 ± 0.007 Å
• c: 15.194 ± 0.003 Å
• α: 90°
• β: 94.59 ± 0.03°
• γ: 90°
• Cell volume: 9471 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2254
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No