Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7030921
Preview
Coordinates | 7030921.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H49 B4 Fe2 I5 N10 |
---|---|
Calculated formula | C53 H49 B4 Fe2 I5 N10 |
SMILES | [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[B@H](n1ncc(I)c1)n1[n]([B@H](n2[n]([B@H]3n4[n]([B@@H]([n]%10[nH]cc(I)c%10)[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%193[cH]%15[cH]%14[cH]%13[cH]%12%19)[cH]%10[cH]%16[cH]%17[cH]%11%18)cc(I)c4)cc(I)c2)[c]25[cH]9[cH]8[cH]7[cH]62)cc(I)c1.c1ccccc1.c1ccccc1.c1ccccc1 |
Title of publication | Synthesis and characterisation of the complete series of B-N analogues of triptycene. |
Authors of publication | Seven, Omer; Popp, Sebastian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 22 |
Pages of publication | 8241 - 8253 |
a | 21.7729 ± 0.0016 Å |
b | 11.9678 ± 0.0012 Å |
c | 24.4436 ± 0.0018 Å |
α | 90° |
β | 115.688 ± 0.005° |
γ | 90° |
Cell volume | 5739.9 ± 0.9 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1459 |
Residual factor for significantly intense reflections | 0.0678 |
Weighted residual factors for significantly intense reflections | 0.0973 |
Weighted residual factors for all reflections included in the refinement | 0.1167 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7030921.html
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.