Information card for entry 4516654

Structure parameters

• Formula: C63 H68 N7 O15 Zn2
• Calculated formula: C63 H68 N7 O15 Zn2
• Title of publication: Two-Photon Absorption and Fluorescence in Micrometer-Sized Single Crystals of a Rhodamine B Coordinated Metal‒Organic Framework
• Authors of publication: Gupta, Mayank; Kottilil, Dileep; Tomar, Kapil; Lu, Shunbin; Vijayan, C.; Ji, Wei; Bharadwaj, Parimal K.
• Journal of publication: ACS Applied Nano Materials
• Year of publication: 2018
• Journal volume: 1
• Journal issue: 10
• Pages of publication: 5408
• a: 24.5267 ± 0.0016 Å
• b: 18.2686 ± 0.0012 Å
• c: 29.5609 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13245.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No