Information card for entry 7230041

Structure parameters

• Formula: C7 H4 N2 O2 Se
• Calculated formula: C7 H4 N2 O2 Se
• SMILES: [Se](c1c(cccc1)N(=O)=O)C#N
• Title of publication: Intermolecular and very strong intramolecular C-SeO/N chalcogen bonds in nitrophenyl selenocyanate crystals.
• Authors of publication: Wang, Hui; Liu, Ju; Wang, Weizhou
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 5227 - 5234
• a: 3.9678 ± 0.0004 Å
• b: 6.9334 ± 0.0007 Å
• c: 14.5948 ± 0.0014 Å
• α: 90°
• β: 94.469 ± 0.002°
• γ: 90°
• Cell volume: 400.29 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0211
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No