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Information card for entry 4108992
Preview
| Coordinates | 4108992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H14 N2 O2 |
|---|---|
| Calculated formula | C16 H14 N2 O2 |
| SMILES | n1cc2ccccc2c2c3ccccc3cnc12.O.O |
| Title of publication | Extremely Strong and Readily Accessible AAA-DDD Triple Hydrogen Bond Complexes |
| Authors of publication | Smilja Djurdjevic; David A. Leigh; Hamish McNab; Simon Parsons; Gilberto Teobaldi; Francesco Zerbetto |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 476 - 477 |
| a | 13.3373 ± 0.0009 Å |
| b | 7.1636 ± 0.0005 Å |
| c | 26.4564 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2527.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 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. |
4108992.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4108992.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4108992.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108992.cif |
| 57736 | 2012-05-18 | cif/ Adding structures of 4108992 via cif-deposit CGI script. |
4108992.cif |
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Users of the data should acknowledge the original authors of the
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