Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019587
Preview
| Coordinates | 2019587.cif |
|---|---|
| Structure factors | 2019587.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 10-oxa-9-boraphenanthren-9-ol |
|---|---|
| Formula | C12 H9 B O2 |
| Calculated formula | C12 H9 B O2 |
| SMILES | OB1Oc2ccccc2c2c1cccc2 |
| Title of publication | Packing considerations of 10-oxa-9-boraphenanthrene derivatives |
| Authors of publication | Budanow, Alexandra; Sinke, Tanja; Lerner, Hans-Wolfram; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 662 - 667 |
| a | 14.7548 ± 0.0011 Å |
| b | 5.1497 ± 0.0003 Å |
| c | 24.58 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1867.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019587.cif 2019587.hkl |
| 181865 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019587.cif 2019587.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019587.cif 2019587.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019587.cif 2019587.hkl |
| 121393 | 2014-08-06 | cif/ Updating files of 2019586, 2019587, 2019588, 2019589 Original log message: Adding full bibliography for 2019586--2019589.cif. |
2019587.cif 2019587.hkl |
| 116400 | 2014-06-11 | cif/ hkl/ Adding structures of 2019586, 2019587, 2019588, 2019589 via cif-deposit CGI script. |
2019587.cif 2019587.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.