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Information card for entry 2236732
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| Coordinates | 2236732.cif |
|---|---|
| Structure factors | 2236732.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Naphthalene-2-carboxamido)pyridin-1-ium thiocyanate‒ <i>N</i>-(pyridin-4-yl)naphthalene-2-carboxamide (1/1) |
|---|---|
| Formula | C33 H25 N5 O2 S |
| Calculated formula | C33 H25 N5 O2 S |
| Title of publication | 4-(Naphthalene-2-carboxamido)pyridin-1-ium thiocyanate‒<i>N</i>-(pyridin-4-yl)naphthalene-2-carboxamide (1/1) |
| Authors of publication | Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3002 |
| a | 8.2667 ± 0.0004 Å |
| b | 12.9008 ± 0.0007 Å |
| c | 13.5579 ± 0.0008 Å |
| α | 84.047 ± 0.005° |
| β | 77.566 ± 0.005° |
| γ | 71.684 ± 0.005° |
| Cell volume | 1339.45 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181289 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/67. |
2236732.cif 2236732.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236732.cif 2236732.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236732.cif 2236732.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. | 2236732.cif 2236732.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236732.cif 2236732.hkl |
| 70335 | 2012-12-21 | cif/ Adding structures of 2236732 via cif-deposit CGI script. |
2236732.cif |
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Users of the data should acknowledge the original authors of the
structural data.