Information card for entry 4027467

Structure parameters

• Formula: C18 H14 N4 S3
• Calculated formula: C18 H14 N4 S3
• SMILES: S1=Nc2c3c(n(c4c3ccs4)CC)c3c(c2N=1)c1ccsc1n3CC
• 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: 7.961 ± 0.003 Å
• b: 9.065 ± 0.004 Å
• c: 23.363 ± 0.008 Å
• α: 90 ± 0.004°
• β: 92.484 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 1684.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No