Information card for entry 4027468

Structure parameters

• Formula: C26 H26 N4 O S
• Calculated formula: C26 H28 N4 O S
• SMILES: s1nc2c3c(c4c(c2n1)c1ccc(cc1[nH]4)C(C)(C)C)[nH]c1c3ccc(c1)C(C)(C)C.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: 19.399 ± 0.003 Å
• b: 73.053 ± 0.006 Å
• c: 6.4702 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9169.3 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No