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Information card for entry 2017007
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Coordinates | 2017007.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | isonicotinamidinium hydrogen 4,5-dichlorophthalate methyl 4,5-dichlorophthalic acid adduct |
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Chemical name | 4-(aminocarbonyl)pyridinium 2-carboxy-4,5-dichlorobenzoate‒ methyl 2-carboxy-4,5-dichlorobenzoate (1/1) |
Formula | C23 H16 Cl4 N2 O9 |
Calculated formula | C23 H16 Cl4 N2 O9 |
SMILES | Clc1cc(c(cc1Cl)C(=O)O)C(=O)OC.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].O=C(N)c1cc[nH+]cc1 |
Title of publication | Zero-, one- and two-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the monocyclic heteroaromatic Lewis bases 2-aminopyrimidine, nicotinamide and isonicotinamide |
Authors of publication | Smith, Graham; Wermuth, Urs D.; White, Jonathan M. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o103 - o107 |
a | 11.9645 ± 0.0004 Å |
b | 26.1393 ± 0.0006 Å |
c | 9.3213 ± 0.0003 Å |
α | 90° |
β | 122.509 ± 0.003° |
γ | 90° |
Cell volume | 2458.39 ± 0.15 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0525 |
Residual factor for significantly intense reflections | 0.0464 |
Weighted residual factors for significantly intense reflections | 0.123 |
Weighted residual factors for all reflections included in the refinement | 0.128 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017007.html
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