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Information card for entry 7052858
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Coordinates | 7052858.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Bis(1,5-bis(benzimidazolonium)pentane) bis(dihydrogenophosphate)monohydrogenophosphate tetrahydrate |
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Chemical name | Bis(1,5-bis(benzimidazolonium)pentane) bis(dihydrogenophosphate)monohydrogenophosphate tetrahydrate |
Formula | C38 H57 N8 O16 P3 |
Calculated formula | C38 H57 N8 O16 P3 |
SMILES | P(=O)([O-])([O-])O.P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].[nH]1c2c(cccc2)[nH+]c1CCCCCc1[nH]c2ccccc2[nH+]1.[nH]1c2ccccc2[nH+]c1CCCCCc1[nH]c2c(cccc2)[nH+]1.O.O.O.O |
Title of publication | Unusual solidification and phosphate binding to benzimidazole cations in the presence of water |
Authors of publication | Clifford, Sarah E.; Runowski, Marcin; Parthasarathy, Nalini; Besnard, Céline; Melich, Xavier; Williams, Alan F. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2012 |
Journal volume | 36 |
Journal issue | 3 |
Pages of publication | 823 |
a | 9.8599 ± 0.0005 Å |
b | 12.9049 ± 0.0008 Å |
c | 18.8173 ± 0.0006 Å |
α | 95.255 ± 0.004° |
β | 103.115 ± 0.004° |
γ | 102.98 ± 0.005° |
Cell volume | 2246.5 ± 0.2 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0415 |
Residual factor for significantly intense reflections | 0.0385 |
Weighted residual factors for significantly intense reflections | 0.1075 |
Weighted residual factors for all reflections included in the refinement | 0.1114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 1.5418 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/7052858.html
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