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Information card for entry 4026777
Preview
Coordinates | 4026777.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C104 H122 N8 |
---|---|
Calculated formula | C104 H122 N8 |
SMILES | N#CC1([C@H]2c3c([C@H](c4cc5c(c(c24)c2c4cc6c(c(c(c(c6cc4cc4[C@H]6c7c(c(c(c(c7[C@@H](c24)C(C6(C#N)C#N)(C#N)C#N)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)cc2c(c(c(c(c2c5)CCC)CCC)CCC)CCC)C1(C#N)C#N)c(c(c(c3CCC)CCC)CCC)CCC)C#N |
Title of publication | Dehydro Side Coupling of Substituted Pentacene Derivatives |
Authors of publication | Shi Li; Zhiying Jia; Kiyohiko Nakajima; Ken-ichiro Kanno; Tamotsu Takahashi |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 9983 - 9987 |
a | 13.589 ± 0.003 Å |
b | 21.416 ± 0.006 Å |
c | 16.083 ± 0.003 Å |
α | 90° |
β | 90.573 ± 0.008° |
γ | 90° |
Cell volume | 4680.3 ± 1.9 Å3 |
Cell temperature | 298.1 K |
Ambient diffraction temperature | 298 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for significantly intense reflections | 0.0651 |
Weighted residual factors for all reflections included in the refinement | 0.0886 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4026777.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026777.cif |
40852 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026777 via cif-deposit CGI script. |
4026777.cif |
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Users of the data should acknowledge the original authors of the
structural data.