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Information card for entry 4064044
Preview
| Coordinates | 4064044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H52 B2 N4 Na2 O0.3 |
|---|---|
| Calculated formula | C34 H52 B2 N4 Na2 O0.3 |
| SMILES | [Na]123456789[n]%10%11[c]1([c]2([c]3([c]4%10C[c]12[c]3([c]4([c]%10([n]1([BH2]%11)[Na]1%11%12%13234%10[n]23[c]1([c]%11([c]%12([c]%132C[c]16[c]7([c]8([c]9([n]51[BH2]3)C)CC)C)C)CC)C)C)CC)C)C)CC)C |
| Title of publication | Isomeric Dipyrrinato and Dipyrromethanato Boranes |
| Authors of publication | Bonnier, Catherine; Piers, Warren E.; Parvez., Masood |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1067 |
| a | 10.722 ± 0.003 Å |
| b | 14.815 ± 0.007 Å |
| c | 10.979 ± 0.005 Å |
| α | 90° |
| β | 99.44 ± 0.03° |
| γ | 90° |
| Cell volume | 1720.4 ± 1.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4064044.cif |
| 289268 | 2024-02-02 | Fixing some Z values and formulae |
4064044.cif |
| 178502 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064044.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064044.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064044.cif |
| 32767 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064044 via cif-deposit CGI script. |
4064044.cif |
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Users of the data should acknowledge the original authors of the
structural data.