Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083347
Preview
| Coordinates | 4083347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C101 H54 B4 Ca2 Cl10 F72 N4 O10 |
|---|---|
| Calculated formula | C101 H52 B4 Ca2 Cl10 F72 N4 O10 |
| SMILES | [Ca]123456([O](C(C[N]72CC[O]3CC[O]4CC[O]5CC7)(C(F)(F)F)C(F)([F]6)F)[Ca]23456([O]1C(C[N]12CC[O]3CC[O]4CC[O]5CC1)(C(F)([F]6)F)C(F)(F)F)[OH2])[OH2].[NH2]([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH2]([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Potassium and Well-Defined Neutral and Cationic Calcium Fluoroalkoxide Complexes: Structural Features and Reactivity |
| Authors of publication | Roşca, Sorin-Claudiu; Roisnel, Thierry; Dorcet, Vincent; Carpentier, Jean-François; Sarazin, Yann |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 20 |
| Pages of publication | 5630 |
| a | 16.653 ± 0.0005 Å |
| b | 14.6331 ± 0.0004 Å |
| c | 24.9527 ± 0.0005 Å |
| α | 90° |
| β | 102.877 ± 0.001° |
| γ | 90° |
| Cell volume | 5927.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1267 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178722 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/33. |
4083347.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4083347.cif |
| 114316 | 2014-05-23 | cif/ Adding structures of 4083346, 4083347, 4083348, 4083349, 4083350, 4083351, 4083352, 4083353, 4083354, 4083355, 4083356, 4083357, 4083358 via cif-deposit CGI script. |
4083347.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.