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Information card for entry 2020400
Preview
| Coordinates | 2020400.cif |
|---|---|
| Structure factors | 2020400.hkl |
| Original IUCr paper | HTML |
| Chemical name | 11-Carboxymethyl-1,8-tetraaza-4,11-diazoniabicyclo[6.6.2]hexadecane-4-acetate chloride trihydrate |
|---|---|
| Formula | C16 H37 Cl N4 O7 |
| Calculated formula | C16 H37 Cl N4 O7 |
| Title of publication | CB-TE2A^+^·Cl^{-^}·3H~2~O: a short intermolecular hydrogen bond between zwitterionic bicyclo[6.6.2]tetraamine macrocycles |
| Authors of publication | Jurek, Paul; Reibenspies, Joseph H.; Kiefer, Garry E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 139 - 142 |
| a | 8.3119 ± 0.0007 Å |
| b | 10.7358 ± 0.0008 Å |
| c | 12.2031 ± 0.001 Å |
| α | 106.332 ± 0.004° |
| β | 90.296 ± 0.005° |
| γ | 93.842 ± 0.005° |
| Cell volume | 1042.33 ± 0.15 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181874 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020400.cif 2020400.hkl |
| 177467 | 2016-03-04 | cif/ Updating files of 2020400 Original log message: Adding full bibliography for 2020400.cif. |
2020400.cif 2020400.hkl |
| 174588 | 2016-01-20 | cif/ hkl/ Adding structures of 2020400 via cif-deposit CGI script. |
2020400.cif 2020400.hkl |
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Users of the data should acknowledge the original authors of the
structural data.