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Information card for entry 1508215
Preview
| Coordinates | 1508215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Diboronates |
|---|---|
| Chemical name | 9-methyl-2,4-diphenylbenzo[j]-8-aza-1,3,5,2,4-trioxadiboraciclo undec-8-ene |
| Formula | C22 H21 B2 N O3 |
| Calculated formula | C22 H21 B2 N O3 |
| SMILES | B1(OCC[N]2[B](Oc3c(cccc3)C=2C)(O1)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis, characterization and X-ray studies of new six-seven membered rings [4.5.0] heterobicyclic system of monomeric boronates |
| Authors of publication | Riveraa, Jose Maria; Mendeza, Enrique; Colorado-Peraltab, Raul; Rinconc, Susana; Farfanb, Norberto; Santillan, Rosa |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 390 |
| Pages of publication | 26 - 32 |
| a | 14.86 ± 0.0003 Å |
| b | 14.401 ± 0.0004 Å |
| c | 10.894 ± 0.0003 Å |
| α | 90° |
| β | 122.556 ± 0.001° |
| γ | 90° |
| Cell volume | 1964.98 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| 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. |
1508215.cif |
| 194547 | 2017-03-27 | cif/1 Fixing some wrong Z values and formulae |
1508215.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. |
1508215.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508215.cif |
| 62761 | 2012-07-09 | cif/ Adding structures of 1508215 via cif-deposit CGI script. |
1508215.cif |
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