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Information card for entry 1506007
Preview
Coordinates | 1506007.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C14 H22 N4 O3 |
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Calculated formula | C14 H22 N4 O3 |
SMILES | O=C1NCCCNCCCNC(=O)c2nc1ccc2.OC |
Title of publication | Anion binding to monotopic and ditopic macrocyclic amides. |
Authors of publication | Korendovych, Ivan V.; Cho, Mimi; Butler, Phillip L.; Staples, Richard J.; Rybak-Akimova, Elena V |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 15 |
Pages of publication | 3171 - 3174 |
a | 7.046 ± 0.004 Å |
b | 15.999 ± 0.01 Å |
c | 26.916 ± 0.016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3034 ± 3 Å3 |
Cell temperature | 213 ± 2 K |
Ambient diffraction temperature | 213 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P c a b |
Hall space group symbol | -P 2bc 2ac |
Residual factor for all reflections | 0.1536 |
Residual factor for significantly intense reflections | 0.1479 |
Weighted residual factors for significantly intense reflections | 0.3331 |
Weighted residual factors for all reflections included in the refinement | 0.3383 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506007.cif |
176729 | 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. |
1506007.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506007.cif |
47923 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506007, 1506008, 1506009, 1506010 via cif-deposit CGI script. |
1506007.cif |
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Users of the data should acknowledge the original authors of the
structural data.