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Information card for entry 1506518
Preview
| Coordinates | 1506518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H16 N4 |
|---|---|
| Calculated formula | C20 H16 N4 |
| SMILES | c12cccc3cccc(c13)NC1(C(c3c(cccc3C=C1)N)=N)N2 |
| Title of publication | Novel photochromic spiroheterocyclic molecules via oxidation of 1,8-diaminonaphthalene. |
| Authors of publication | Davis, Riju; Tamaoki, Nobuyuki |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 1461 - 1464 |
| a | 8.3581 ± 0.0007 Å |
| b | 23.522 ± 0.002 Å |
| c | 7.8293 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1539.2 ± 0.2 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506518.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1506518.cif |
| 201954 | 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. |
1506518.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506518.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506518.cif |
| 50381 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506518, 1506519, 1506520, 1506521, 1506522, 1506523, 1506524 via cif-deposit CGI script. |
1506518.cif |
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Users of the data should acknowledge the original authors of the
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