Information card for entry 7246064

Structure parameters

• Chemical name: 5-nitrobenzo[<i>c</i>][1,2,5]thiadiazole
• Formula: C6 H3 N3 O2 S
• Calculated formula: C6 H3 N3 O2 S
• SMILES: c12ccc(cc1nsn2)N(=O)=O
• Title of publication: Journeys in crystal energy landscapes: actual and virtual structures in polymorphic 5-nitrobenzo[c][1,2,5]thiadiazole
• Authors of publication: Gentile, Francesco Silvio; Parisi, Emmanuele; Centore, Roberto
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 859 - 865
• a: 3.812 ± 0.003 Å
• b: 8.905 ± 0.004 Å
• c: 10.498 ± 0.005 Å
• α: 90°
• β: 95.02 ± 0.04°
• γ: 90°
• Cell volume: 355 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No