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Information card for entry 4075000
Preview
| Coordinates | 4075000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 B N3 O2 |
|---|---|
| Calculated formula | C24 H24 B N3 O2 |
| SMILES | O=C(C1=NN([B]([NH]=C1C)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1)C |
| Title of publication | Novel 5-(4-Substituted-phenyldiazenyl)-1,3,2λ4-oxazaborines and Their Rearrangement to 1,2,4,3λ4-Triazaborines |
| Authors of publication | Pešková, Markéta; Šim°unek, Petr; Bertolasi, Valerio; Macháček, Vladimír; Lyčka, Antonín |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 8 |
| Pages of publication | 2025 |
| a | 10.2803 ± 0.0004 Å |
| b | 12.4823 ± 0.0005 Å |
| c | 17.2317 ± 0.0008 Å |
| α | 90° |
| β | 96.39 ± 0.002° |
| γ | 90° |
| Cell volume | 2197.47 ± 0.16 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4075000.cif |
| 178639 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/50. |
4075000.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075000.cif |
| 49000 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074995, 4074996, 4074997, 4074998, 4074999, 4075000 via cif-deposit CGI script. |
4075000.cif |
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Users of the data should acknowledge the original authors of the
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