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Information card for entry 7110143
Preview
| Coordinates | 7110143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H33 B3 N4 |
|---|---|
| Calculated formula | C38 H33 B3 N4 |
| SMILES | CC#N.c1(ccccc1c1ccccc1)N1BN(BN(B1)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1 |
| Title of publication | The overcrowded borazine derivative of hexabenzotriphenylene obtained through dehydrohalogenation |
| Authors of publication | Biswas, Sunanda; Müller, Matthias; Tönshoff, Christina; Eichele, Klaus; Maichle-Mössmer, Cäcilia; Ruff, Adrian; Speiser, Bernd; Bettinger, Holger F. |
| Journal of publication | European Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 2012 |
| Journal issue | 24 |
| Pages of publication | 4634 - 4639 |
| a | 13.0889 ± 0.0011 Å |
| b | 13.3034 ± 0.0012 Å |
| c | 19.1219 ± 0.0017 Å |
| α | 98.293 ± 0.007° |
| β | 95.924 ± 0.007° |
| γ | 94.973 ± 0.007° |
| Cell volume | 3259.7 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296109 (current) | 2024-11-26 | Corrected a typo in a changelog message. |
7110143.cif |
| 296108 | 2024-11-26 | Corrected bibliographic information in entry 7110143. The incorrect bibliographic reference was originally assigned due to an error on the publishers side. Specifically, this crystal structure was incorrectly provided as a supplementary file to a completely unrelated publication (DOI: 10.1039/c3cc47753c). |
7110143.cif |
| 180215 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/01. |
7110143.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7110143.cif |
| 91914 | 2013-12-19 | cif/ Adding structures of 7110143 via cif-deposit CGI script. |
7110143.cif |
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