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Information card for entry 2219592
Preview
Coordinates | 2219592.cif |
---|---|
Structure factors | 2219592.hkl |
Original IUCr paper | HTML |
Chemical name | 10,11,12,13-Tetrahydro-4,5,9,14-tetraazadibenz[<i>a</i>,<i>c</i>]anthracene‒ benzene-1,4-dicarboxylic acid (2/1) |
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Formula | C44 H34 N8 O4 |
Calculated formula | C44 H34 N8 O4 |
SMILES | C1CCc2c(C1)nc1c(n2)c2cccnc2c2c1cccn2.C1CCc2c(C1)nc1c(n2)c2cccnc2c2c1cccn2.OC(=O)c1ccc(cc1)C(=O)O |
Title of publication | 10,11,12,13-Tetrahydro-4,5,9,14-tetraazadibenz[<i>a</i>,<i>c</i>]anthracene‒benzene-1,4-dicarboxylic acid (2/1) |
Authors of publication | Liu, Chun-Bo; Wang, Jian; Li, Xiu-Ying; Che, Guang-Bo; Liu, Yang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 10 |
Pages of publication | o1877 |
a | 7.266 ± 0.004 Å |
b | 9.917 ± 0.005 Å |
c | 13.564 ± 0.009 Å |
α | 101.469 ± 0.009° |
β | 97.429 ± 0.009° |
γ | 109.697 ± 0.006° |
Cell volume | 881.2 ± 0.9 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1571 |
Residual factor for significantly intense reflections | 0.0584 |
Weighted residual factors for significantly intense reflections | 0.1345 |
Weighted residual factors for all reflections included in the refinement | 0.18 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2219592.html
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Users of the data should acknowledge the original authors of the
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