Information card for entry 4027465

Structure parameters

• Formula: C14 H8 N4 O S3
• Calculated formula: C14 H8 N4 O S3
• SMILES: s1ccc2[nH]c3c4[nH]c5c(scc5)c4c4N=S=Nc4c3c12.O
• Title of publication: π-Extended Thiadiazoles Fused with Thienopyrrole or Indole Moieties: Synthesis, Structures, and Properties
• Authors of publication: Shin-ichiro Kato; Takayuki Furuya; Atsushi Kobayashi; Masashi Nitani; Yutaka Ie; Yoshio Aso; Toshitada Yoshihara; Seiji Tobita; Yosuke Nakamura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7595 - 7606
• a: 7.744 ± 0.008 Å
• b: 17.071 ± 0.016 Å
• c: 10.665 ± 0.01 Å
• α: 90°
• β: 104.316 ± 0.014°
• γ: 90°
• Cell volume: 1366 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.336
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No