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Information card for entry 1513616
Preview
| Coordinates | 1513616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H180 K4 Mg4 N8 |
|---|---|
| Calculated formula | C88 H180 K4 Mg4 N8 |
| SMILES | [K]123[N]4([Mg]5[N]6([K]7([N]8([Mg]9[N]%10([K]%11([N]%12([Mg]%13[N]%14([K]%15([N]%16([Mg]([N]%171C(CCCC%17(C)C)(C)C)[CH2]3%15CCC)C(CCCC%16(C)C)(C)C)[CH2]%11%13CCC)C(CCCC%14(C)C)(C)C)C(CCCC%12(C)C)(C)C)[CH2]79CCC)C(CCCC%10(C)C)(C)C)C(CCCC8(C)C)(C)C)[CH2]25CCC)C(CCCC6(C)C)(C)C)C(CCCC4(C)C)(C)C |
| Title of publication | Pre-inverse-crowns: synthetic, structural and reactivity studies of alkali metal magnesiates primed for inverse crown formation |
| Authors of publication | Martínez-Martínez, A. J.; Armstrong, D. R.; Conway, B.; Fleming, B. J.; Klett, J.; Kennedy, A. R.; Mulvey, R. E.; Robertson, S. D.; O'Hara, C. T. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 771 |
| a | 25.779 ± 0.003 Å |
| b | 25.754 ± 0.003 Å |
| c | 16.135 ± 0.002 Å |
| α | 90° |
| β | 94.132 ± 0.011° |
| γ | 90° |
| Cell volume | 10684 ± 2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.1576 |
| Residual factor for significantly intense reflections | 0.1495 |
| Weighted residual factors for significantly intense reflections | 0.3941 |
| Weighted residual factors for all reflections included in the refinement | 0.4047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.718 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513616.cif |
| 105087 | 2014-03-11 | cif/ Adding structures of 1513615, 1513616, 1513617, 1513618, 1513619 via cif-deposit CGI script. |
1513616.cif |
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Users of the data should acknowledge the original authors of the
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