Information card for entry 7243086

Structure parameters

• Formula: C14 H13 N3 O4 S
• Calculated formula: C14 H13 N3 O4 S
• SMILES: S(=O)(=O)(N/N=C/c1c(N(=O)=O)cccc1)c1ccc(C)cc1
• Title of publication: Photomechanical response of sulfonylhydrazone molecular crystals
• Authors of publication: Hazarika, Pragyan J.; Gupta, Poonam; Gunnam, Anilkumar; Allu, Suryanarayana; Nangia, Ashwini K.; Nath, Naba K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 28
• Pages of publication: 4910 - 4916
• a: 5.6676 ± 0.0003 Å
• b: 10.5227 ± 0.0005 Å
• c: 12.1824 ± 0.0006 Å
• α: 93.86 ± 0.002°
• β: 94.947 ± 0.002°
• γ: 98.214 ± 0.002°
• Cell volume: 714.07 ± 0.06 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No