Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7020706
Preview
| Coordinates | 7020706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H34 B2 Fe2 Zr |
|---|---|
| Calculated formula | C30 H34 B2 Fe2 Zr |
| SMILES | [Zr]123456789%10([H][BH]([H]1)[c]1%11[Fe]%12%13%14%15%16%17%18([cH]1[cH]%13[cH]%14[cH]%11%15)[cH]1[cH]%16[cH]%17[cH]%18[cH]%121)([H][BH]([H]3)[c]13[cH]%12[Fe]%13%14%15%16%17%181([cH]3[cH]%18[cH]%12%13)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]1[cH]9[cH]%10[cH]4[cH]21 |
| Title of publication | Ferrocenyl(trihydro)borates: building blocks for the synthesis of heterooligonuclear metallocene complexes. |
| Authors of publication | Reichert, Adelina; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 3 |
| Pages of publication | 688 - 694 |
| a | 7.6961 ± 0.0005 Å |
| b | 11.9241 ± 0.0007 Å |
| c | 14.5443 ± 0.0009 Å |
| α | 79.726 ± 0.005° |
| β | 78.431 ± 0.005° |
| γ | 88.685 ± 0.005° |
| Cell volume | 1286.52 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179912 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/07. |
7020706.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7020706.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020706.cif |
| 73645 | 2013-02-20 | cif/ Adding structures of 7020704, 7020705, 7020706, 7020707, 7020708, 7020709 via cif-deposit CGI script. |
7020706.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.