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Information card for entry 7206527
Preview
| Coordinates | 7206527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CQMec020 |
|---|---|
| Formula | C13 H21 B10 N O |
| Calculated formula | C13 H21 B10 N O |
| SMILES | OC([C]1234[C]567(C)[BH]891[BH]1%102[BH]2%114[BH]435[BH]357[BH]768[BH]691[BH]1%10%11[BH]243[BH]5761)c1ccnc2ccccc12 |
| Title of publication | Supramolecular architectures in o-carboranyl alcohols bearing N-aromatic rings: syntheses, crystal structures and melting points correlation |
| Authors of publication | Di Salvo, Florencia; Camargo, Beatriz; García, Yolanda; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Light, Mark E.; Hursthouse, Michael B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5788 |
| a | 10.4622 ± 0.0002 Å |
| b | 10.4196 ± 0.0003 Å |
| c | 30.6975 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3346.39 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1111 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1585 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7206527.cif |
| 180396 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65. |
7206527.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206527.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206527.cif |
| 28005 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206520, 7206521, 7206522, 7206523, 7206524, 7206525, 7206526, 7206527, 7206528 via cif-deposit CGI script. |
7206527.cif |
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Users of the data should acknowledge the original authors of the
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