Information card for entry 4027466

Structure parameters

• Formula: C18 H14 N4 S3
• Calculated formula: C18 H14 N4 S3
• SMILES: c12c3c(c4c(c2nsn1)c1c(ccs1)n4CC)n(c1ccsc31)CC
• 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: 13.891 ± 0.003 Å
• b: 11.994 ± 0.003 Å
• c: 12.028 ± 0.003 Å
• α: 90 ± 0.0016°
• β: 122.982 ± 0.002°
• γ: 90 ± 0.0016°
• Cell volume: 1681 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No