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Information card for entry 7101215
Preview
Coordinates | 7101215.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H54 N24 O4 |
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Calculated formula | C30 H54 N24 O4 |
SMILES | C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+].c1([n-]nnn1)NC(=O)C(=C)C.c1([n-]nnn1)NC(=O)C(=C)C.c1([n-]nnn1)NC(=O)C(=C)C.c1([n-]nnn1)NC(=O)C(=C)C |
Title of publication | Unusually weak binding interactions between tetrazole and amidines |
Authors of publication | A.Kraft; A.F.Tominey; G.M.Rosair; D.Andrew; J.Dupre |
Journal of publication | Chemical Communications |
Year of publication | 2006 |
Journal issue | 23 |
a | 11.1364 ± 0.0014 Å |
b | 13.482 ± 0.002 Å |
c | 14.299 ± 0.002 Å |
α | 90 ± 0.012° |
β | 110.275 ± 0.012° |
γ | 90 ± 0.011° |
Cell volume | 2013.8 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1479 |
Residual factor for significantly intense reflections | 0.1043 |
Weighted residual factors for significantly intense reflections | 0.1277 |
Weighted residual factors for all reflections included in the refinement | 0.1396 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.257 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180114 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/12. |
7101215.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7101215.cif |
91955 | 2013-12-31 | cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number. |
7101215.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101215.cif |
966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7101215.cif |
853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
7101215.cif |
271 | 2008-03-15 | Adding CIF files from the Chem-Comm-2006-20_48/ deposion. |
7101215.cif |
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Users of the data should acknowledge the original authors of the
structural data.