Information card for entry 4510355

Structure parameters

• Formula: C14 H8 N2 Se3
• Calculated formula: C14 H8 N2 Se3
• SMILES: [se]1cccc1c1ccc(c2[se]ccc2)c2n[se]nc12
• 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: 16.166 ± 0.005 Å
• b: 12.751 ± 0.004 Å
• c: 6.6381 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1368.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No