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Information card for entry 7205994
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Coordinates | 7205994.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | Isonicotinamide:suberic acid |
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Formula | C14 H20 N2 O5 |
Calculated formula | C14 H20 N2 O5 |
SMILES | c1cc(ccn1)C(=O)N.C(=O)(CCCCCCC(=O)O)O |
Title of publication | The crystal structures and melting point properties of isonicotinamide cocrystals with alkanediacids HO2C(CH2)n−2CO2H n = 7‒9 |
Authors of publication | Thompson, Laura J.; Voguri, Raja S.; Male, Louise; Tremayne, Maryjane |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 12 |
Pages of publication | 4188 |
a | 8.9413 ± 0.0015 Å |
b | 9.5366 ± 0.0013 Å |
c | 10.1347 ± 0.0017 Å |
α | 86.653 ± 0.011° |
β | 66.031 ± 0.007° |
γ | 66.571 ± 0.01° |
Cell volume | 719.1 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1055 |
Residual factor for significantly intense reflections | 0.0724 |
Weighted residual factors for significantly intense reflections | 0.1604 |
Weighted residual factors for all reflections included in the refinement | 0.1837 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205994.cif |
180390 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/59. |
7205994.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205994.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205994.cif |
21305 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7205992, 7205993, 7205994 via cif-deposit CGI script. |
7205994.cif |
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Users of the data should acknowledge the original authors of the
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