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Information card for entry 4027466
Preview
Coordinates | 4027466.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H14 N4 S3 |
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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 Å3 |
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 |
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