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Information card for entry 2209070
Preview
Coordinates | 2209070.cif |
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Structure factors | 2209070.hkl |
Original IUCr paper | HTML |
Chemical name | Diethyl 5,10-dihydro-6-iodo-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa-3a,4a,10a,11a- tetraazazbenz[<i>f</i>]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate |
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Formula | C20 H21 I N4 O7 |
Calculated formula | C20 H21 I N4 O7 |
SMILES | CCOC(=O)[C@@]12N3COCN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(I)ccc2.CCOC(=O)[C@]12N3COCN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(I)ccc2 |
Title of publication | Diethyl 5,10-dihydro-6-iodo-4,11-dioxo-<i>cis</i>-1<i>H</i>,3<i>H</i>,4<i>H</i>,11<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate |
Authors of publication | Yun-Feng Chen; Mei Xu; An-Xin Wu |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | o2254 - o2255 |
a | 15.533 ± 0.006 Å |
b | 11.414 ± 0.005 Å |
c | 24.006 ± 0.01 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4256 ± 3 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1024 |
Residual factor for significantly intense reflections | 0.0592 |
Weighted residual factors for significantly intense reflections | 0.1319 |
Weighted residual factors for all reflections included in the refinement | 0.1481 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
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.
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