Information card for entry 2006954

Structure parameters

• Common name: Ortho bis(selenocyanatato)xylene
• Chemical name: αα'-diselenocyanatorthoxylene
• Formula: C10 H8 N2 Se2
• Calculated formula: C10 H8 N2 Se2
• SMILES: [Se](Cc1c(cccc1)C[Se]C#N)C#N
• Title of publication: αα'-Diselenocyanato-<i>ortho</i>-xylene
• Authors of publication: McWhinnie, Sean L.W.; Brooks, Adam B.; Abrahams, Isaac
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 126 - 128
• a: 8.06 ± 0.002 Å
• b: 5.9206 ± 0.0009 Å
• c: 22.638 ± 0.006 Å
• α: 90°
• β: 91.99 ± 0.03°
• γ: 90°
• Cell volume: 1079.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.1279
• Goodness-of-fit parameter for all reflections: 0.986
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No