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Information card for entry 1508596
Preview
Coordinates | 1508596.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | NDT4-TIPS-BPin |
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Chemical name | NDT4-TIPS-BPin |
Formula | C50 H84 B2 O4 S2 Si2 |
Calculated formula | C50 H84 B2 O4 S2 Si2 |
SMILES | s1c(cc2c3cc(c4sc(cc4c3cc(c12)B1OC(C(O1)(C)C)(C)C)[Si](C(C)C)(C(C)C)C(C)C)B1OC(C(O1)(C)C)(C)C)[Si](C(C)C)(C(C)C)C(C)C.CCCCCC |
Title of publication | Orthogonally functionalized naphthodithiophenes: selective protection and borylation. |
Authors of publication | Shinamura, Shoji; Sugimoto, Ryusuke; Yanai, Naoyuki; Takemura, Noriko; Kashiki, Tomoya; Osaka, Itaru; Miyazaki, Eigo; Takimiya, Kazuo |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 18 |
Pages of publication | 4718 - 4721 |
a | 15.815 ± 0.002 Å |
b | 14.931 ± 0.003 Å |
c | 22.388 ± 0.004 Å |
α | 90 ± 0.0018° |
β | 96.775 ± 0.002° |
γ | 90 ± 0.0018° |
Cell volume | 5249.6 ± 1.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1231 |
Residual factor for significantly intense reflections | 0.1026 |
Weighted residual factors for significantly intense reflections | 0.3037 |
Weighted residual factors for all reflections included in the refinement | 0.3305 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.217 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508596.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508596.cif |
72094 | 2013-01-21 | cif/ Adding structures of 1508596 via cif-deposit CGI script. |
1508596.cif |
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Users of the data should acknowledge the original authors of the
structural data.