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Information card for entry 2227016
Preview
Coordinates | 2227016.cif |
---|---|
Structure factors | 2227016.hkl |
Original IUCr paper | HTML |
Chemical name | 4-[(2'-Cyanobiphenyl-4-yl)methyl]morpholin-4-ium nitrate |
---|---|
Formula | C18 H19 N3 O4 |
Calculated formula | C18 H19 N3 O4 |
SMILES | [NH+]1(CCOCC1)Cc1ccc(cc1)c1c(cccc1)C#N.O=N(=O)[O-] |
Title of publication | 4-[(2'-Cyanobiphenyl-4-yl)methyl]morpholin-4-ium nitrate |
Authors of publication | SiMa, Weiwei |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 8 |
Pages of publication | o2042 |
a | 12.67 ± 0.006 Å |
b | 13.12 ± 0.005 Å |
c | 10.865 ± 0.005 Å |
α | 90° |
β | 110.927 ± 0.008° |
γ | 90° |
Cell volume | 1687 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0919 |
Residual factor for significantly intense reflections | 0.062 |
Weighted residual factors for significantly intense reflections | 0.1513 |
Weighted residual factors for all reflections included in the refinement | 0.1776 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181191 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/70. |
2227016.cif 2227016.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227016.cif 2227016.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227016.cif 2227016.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227016.cif 2227016.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227016.cif 2227016.hkl |
1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227016.cif 2227016.hkl |
1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227016.cif |
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Users of the data should acknowledge the original authors of the
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