Information card for entry 4027469

Structure parameters

• Formula: C24 H22 N4 O2 S
• Calculated formula: C24 H22 N4 O2 S
• SMILES: s1nc2c3c(c4c(c2n1)c1c(n4CC)cc(cc1)OC)n(c1cc(ccc31)OC)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: 21.1724 ± 0.0011 Å
• b: 13.2827 ± 0.0005 Å
• c: 7.0396 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1979.72 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No