Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548661
Preview
| Coordinates | 1548661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H39 B9 Zr2 |
|---|---|
| Calculated formula | C27 H39 B9 Zr2 |
| SMILES | [Zr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]5[cH]6[cH]7[cH]81)[H][BH2][B]1239[BH]45%10[BH]67[B]89%10%11[Zr]%12%13%14%15%16%17%18%19([cH]%20[cH]%13[cH]%19[cH]%12[cH]%14%20)([cH]%12[cH]%15[cH]%16[cH]%17[cH]%18%12)([BH]18([BH]2469)[BH]357%10)[H][BH2]%11.c1(ccccc1)C |
| Title of publication | [(Cp<sub>2</sub>M)<sub>2</sub>B<sub>9</sub>H<sub>11</sub>] (M = Zr or Hf): early transition metal 'guarded' heptaborane with strong covalent and electrostatic bonding. |
| Authors of publication | De, Anangsha; Zhang, Qian-Fan; Mondal, Bijan; Cheung, Ling Fung; Kar, Sourav; Saha, Koushik; Varghese, Babu; Wang, Lai-Sheng; Ghosh, Sundargopal |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 1976 - 1981 |
| a | 17.2544 ± 0.0006 Å |
| b | 12.8796 ± 0.0003 Å |
| c | 14.6295 ± 0.0005 Å |
| α | 90° |
| β | 109.855 ± 0.002° |
| γ | 90° |
| Cell volume | 3057.85 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228789 (current) | 2019-11-17 | cif/ Updating files of 1548660, 1548661, 1548662 Original log message: Adding full bibliography for 1548660--1548662.cif. |
1548661.cif |
| 205102 | 2018-01-12 | cif/ Adding structures of 1548660, 1548661, 1548662 via cif-deposit CGI script. |
1548661.cif |
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.