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Information card for entry 4074066
Preview
| Coordinates | 4074066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H46 B2 N2 O2 Sm |
|---|---|
| Calculated formula | C42 H46 B2 N2 O2 Sm |
| SMILES | [B]1(=[CH]2[CH]3=[CH]([CH]4=[CH]15)[Sm]234516789([B]2(=[CH]1[CH]6=[CH]7[CH]8=[CH]92)N(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1)N(c1ccccc1)c1ccccc1 |
| Title of publication | Boratabenzene Derivatives of Divalent Samarium: Syntheses, Structures and Catalytic Reactivities of (C5H5BXPh2)2Sm(THF)2(X = N, P) |
| Authors of publication | Cui, Peng; Chen, Yaofeng; Zeng, Xiaohua; Sun, Jie; Li, Guangyu; Xia, Wei |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 26 |
| Pages of publication | 6519 |
| a | 12.2105 ± 0.0011 Å |
| b | 13.822 ± 0.0013 Å |
| c | 23.156 ± 0.002 Å |
| α | 90° |
| β | 104.794 ± 0.002° |
| γ | 90° |
| Cell volume | 3778.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
4074066.cif |
| 178629 | 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 4/07/40. |
4074066.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074066.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4074066.cif |
| 46714 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4074066, 4074067 via cif-deposit CGI script. |
4074066.cif |
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