Information card for entry 4320729

Structure parameters

• Formula: C6 H2 N3 O Se2
• Calculated formula: C6 H2 N3 O Se2
• SMILES: [Se]1[Se][N]C(=N1)c1oc(cc1)C#N
• Title of publication: Stacking Efficiency of Diselenadiazolyl π-Dimers. Consequences for Electronic Structure and Transport Properties
• Authors of publication: J. F. Britten; O. P. Clements; A. W. Cordes; R. C. Haddon; R. T. Oakley; J. F. Richardson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6820 - 6824
• a: 7.1121 ± 0.0007 Å
• b: 20.541 ± 0.002 Å
• c: 20.923 ± 0.002 Å
• α: 90°
• β: 99.785 ± 0.001°
• γ: 90°
• Cell volume: 3012.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0443
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No