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Information card for entry 2240791
Preview
Coordinates | 2240791.cif |
---|---|
Structure factors | 2240791.hkl |
Original paper (by DOI) | HTML |
Common name | Bis(prop-2-yn-1-yl) 5-nitroisophthalate |
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Chemical name | Bis(prop-2-yn-1-yl) 5-nitrobenzene-1,3-dicarboxylate |
Formula | C14 H9 N O6 |
Calculated formula | C14 H9 N O6 |
SMILES | c1(cc(cc(c1)C(=O)OCC#C)C(=O)OCC#C)N(=O)=O |
Title of publication | Crystal structure of bis(prop-2-yn-1-yl) 5-nitroisophthalate |
Authors of publication | Ezhilarasi, K. S.; Selvarani, Sivasamy; Rajakumar, Perumal; Revathi, B. K.; Usha, G. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 6 |
Pages of publication | o435 |
a | 6.679 ± 0.005 Å |
b | 11.679 ± 0.005 Å |
c | 16.503 ± 0.005 Å |
α | 90 ± 0.005° |
β | 90 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 1287.3 ± 1.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.0436 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.1244 |
Weighted residual factors for all reflections included in the refinement | 0.1355 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.726 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240791.cif 2240791.hkl |
137552 | 2015-05-30 | cif/ hkl/ Adding structures of 2240791 via cif-deposit CGI script. |
2240791.cif 2240791.hkl |
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Users of the data should acknowledge the original authors of the
structural data.