Information card for entry 4133666

Structure parameters

• Formula: C70 H66.5 Cl1.5 N2 O8
• Calculated formula: C62 H48 N2 O8
• Title of publication: Controlling Multiphoton Absorption Efficiency by Chromophore Packing in Metal-Organic Frameworks.
• Authors of publication: Mayer, David C.; Manzi, Aurora; Medishetty, Raghavender; Winkler, Benedikt; Schneider, Christian; Kieslich, Gregor; Pöthig, Alexander; Feldmann, Jochen; Fischer, Roland A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11594 - 11602
• a: 10.0386 ± 0.0007 Å
• b: 16.5446 ± 0.0011 Å
• c: 17.6418 ± 0.001 Å
• α: 100.011 ± 0.002°
• β: 104.223 ± 0.002°
• γ: 90.103 ± 0.002°
• Cell volume: 2793.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No