Information card for entry 7248510

Structure parameters

• Chemical name: of 2,3-bis(5-iodo-2-methylthiophen-3-yl)naphthalene-1,4-dione
• Formula: C20 H12 I2 O2 S2
• Calculated formula: C20 H12 I2 O2 S2
• Title of publication: Crystallographic, spectroscopic, and computational characterization of a diiodonaphthoquinone diarylethene photochrome: halogen bonding and photocrystallography
• Authors of publication: Myers, Shea D.; Marr, Zoe Y.; Sency, Jade A.; Mitchell, Travis B.; Benedict, Jason B.; Patel, Dinesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 19
• Pages of publication: 2510 - 2517
• a: 11.911 ± 0.004 Å
• b: 7.52 ± 0.003 Å
• c: 12.479 ± 0.005 Å
• α: 90°
• β: 117.134 ± 0.009°
• γ: 90°
• Cell volume: 994.7 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No