Information card for entry 1567460

Structure parameters

• Formula: C4 H5 Br0.12 I0.12 N0.25 O0.5
• Calculated formula: C4 H5 Br0.125 I0.125 N0.25 O0.5
• Title of publication: Room Temperature Charge-Transfer Phosphorescence from Organic Donor-Acceptor Co-Crystals
• Authors of publication: Garain, Swadhin; Ansari, Shagufi Shagufi Naz; Kongasseri, Anju; GARAIN, BIDHAN CHANDRA; Pati, Swapan K.; George, Subi J.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.69 ± 0.0004 Å
• b: 8.341 ± 0.0006 Å
• c: 17.5111 ± 0.0012 Å
• α: 79.981 ± 0.003°
• β: 82.483 ± 0.002°
• γ: 89.991 ± 0.002°
• Cell volume: 811.16 ± 0.1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No