Information card for entry 4510354

Structure parameters

• Formula: C14 H8 N2 S2 Se
• Calculated formula: C14 H8 N2 S2 Se
• SMILES: [se]1nc2c(c3sccc3)ccc(c2n1)c1sccc1
• Title of publication: Benzoselenadiazole Containing Donor‒Acceptor‒Donor Small Molecules: Nonbonding Interactions, Packing Patterns, and Optoelectronic Properties
• Authors of publication: Pati, Palas Baran; Zade, Sanjio S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1695
• a: 13.914 ± 0.004 Å
• b: 5.2933 ± 0.0017 Å
• c: 18.897 ± 0.006 Å
• α: 90°
• β: 110.716 ± 0.006°
• γ: 90°
• Cell volume: 1301.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1514
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.2922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No