Information card for entry 1567459

Structure parameters

• Formula: C3.35 H4.54 I0.11 N0.22 O0.16
• Calculated formula: C3.35135 H4.54054 I0.108108 N0.216216 O0.432432
• 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: 5.4537 ± 0.0005 Å
• b: 38.527 ± 0.004 Å
• c: 15.1042 ± 0.0015 Å
• α: 90°
• β: 93.702 ± 0.004°
• γ: 90°
• Cell volume: 3167 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.2553
• Weighted residual factors for all reflections included in the refinement: 0.2799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No