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Information card for entry 3000007
Preview
Coordinates | 3000007.cif |
---|---|
Structure factors | 3000007.hkl |
Original paper (by DOI) | HTML |
Formula | C32 H36 N14 O8 S2 Zn |
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Calculated formula | C32 H36 N14 O8 S2 Zn |
SMILES | [OH2][Zn]([n]1ccc(cc1)Sc1ccncc1)([n]1ccc(cc1)Sc1ccncc1)([OH2])([OH2])[OH2].O=c1n(C)c([O-])c2nnnc2n1C.O=c1n(C)c([O-])c2nnnc2n1C |
Title of publication | H-bond superstructures built by aquacomplexes and an azapurine derivative: A case of molecular recognition |
Authors of publication | Carmen R. Maldonado; Miguel Quiros; Juan M. Salas |
Journal of publication | Dalton Transactions |
Year of publication | 2012 |
Pages of publication | 10390 - 10395 |
a | 8.346 ± 0.0008 Å |
b | 10.1959 ± 0.001 Å |
c | 11.705 ± 0.0011 Å |
α | 100.431 ± 0.001° |
β | 97.247 ± 0.002° |
γ | 94.369 ± 0.001° |
Cell volume | 966.73 ± 0.16 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0401 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0994 |
Weighted residual factors for all reflections included in the refinement | 0.1017 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181860 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3000007.cif 3000007.hkl |
180707 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3000007.cif 3000007.hkl |
176722 | 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 3. |
3000007.cif 3000007.hkl |
120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
3000007.cif 3000007.hkl |
68978 | 2012-11-29 | cif/ hkl/ Updating files of 3000007 Original log message: Releasing structure 3000007 into public domain as published material. |
3000007.cif 3000007.hkl |
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Users of the data should acknowledge the original authors of the
structural data.