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Information card for entry 2216620
Preview
Coordinates | 2216620.cif |
---|---|
Structure factors | 2216620.hkl |
Original IUCr paper | HTML |
Chemical name | Diethyl 2,6-bis(4-ethynylphenyl)-4,8-dioxoperhydro- 2,3a,4a,6,7a,8a-hexaaza-cyclopenta[def]fluorene-8b,8c-dicarboxylate |
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Formula | C30 H28 N6 O6 |
Calculated formula | C30 H28 N6 O6 |
SMILES | CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)c1ccc(cc1)C#C)c1ccc(cc1)C#C |
Title of publication | Diethyl 2,6-bis(4-ethynylphenyl)-4,8-dioxoperhydro-2,3a,4a,6,7a,8a-hexaaza-cyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate |
Authors of publication | Hu, Sheng-Li; Wang, Shuai; Cao, Liping |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 12 |
Pages of publication | o4542 - o4542 |
a | 16.0226 ± 0.001 Å |
b | 14.0617 ± 0.0009 Å |
c | 13.787 ± 0.0009 Å |
α | 90° |
β | 115.523 ± 0.001° |
γ | 90° |
Cell volume | 2803.1 ± 0.3 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 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 | 0.0838 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1319 |
Weighted residual factors for all reflections included in the refinement | 0.1466 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2216620.html
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