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Information card for entry 1506887
Preview
| Coordinates | 1506887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C88 H80 N8 O12 |
|---|---|
| Calculated formula | C88 H80 N8 O12 |
| SMILES | Oc1c2cc(c(O)c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.O=C(c1ccccc1)C(=O)c1ccccc1.O=C(c1ccccc1)C(=O)c1ccccc1.c1nccn1Cc1ccc(cc1)Cn1ccnc1.c1nccn1Cc1ccc(cc1)Cn1cncc1 |
| Title of publication | Structure and photoluminescence of a benzil nanocolumn in a C-methylcalix[4]resorcinarene-based framework. |
| Authors of publication | Ma, Bao-Qing; Vieira Ferreira, Luis F.; Coppens, Philip |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 1087 - 1090 |
| a | 14.9262 ± 0.0015 Å |
| b | 15.3584 ± 0.001 Å |
| c | 17.1309 ± 0.0013 Å |
| α | 111.443 ± 0.004° |
| β | 95.318 ± 0.003° |
| γ | 90.261 ± 0.003° |
| Cell volume | 3636.4 ± 0.5 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 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 | 0.0973 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| 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. |
1506887.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506887.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506887.cif |
| 51523 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506887 via cif-deposit CGI script. |
1506887.cif |
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