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Information card for entry 1541892
Preview
| Coordinates | 1541892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H86 B2 Cu2 F30 N2 O2 P2 |
|---|---|
| Calculated formula | C96 H86 B2 Cu2 F30 N2 O2 P2 |
| SMILES | [Cu]([P]1([Cu]=C2N(c3c(cccc3C(C)C)C(C)C)C(C)(CC2(CC)CC)C)=C(P=C1O[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)O[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)=C1N(c2c(cccc2C(C)C)C(C)C)C(C)(CC1(CC)CC)C.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Isolation of Au-, Co-η1PCO and Cu-η2PCO complexes, conversion of an Ir‒η1PCO complex into a dimetalladiphosphene, and an interaction-free PCO anion |
| Authors of publication | Liu, Liu; Ruiz, David A.; Dahcheh, Fatme; Bertrand, Guy; Suter, Riccardo; Tondreau, Aaron M.; Grützmacher, Hansjörg |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 2335 |
| a | 26.7657 ± 0.0013 Å |
| b | 16.5433 ± 0.0013 Å |
| c | 21.479 ± 0.0013 Å |
| α | 90° |
| β | 107.104 ± 0.003° |
| γ | 90° |
| Cell volume | 9090.1 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215051 (current) | 2019-05-13 | cif/1 Fixing Z values and formulae |
1541892.cif |
| 177722 | 2016-03-05 | cif/ Updating files of 1541885, 1541886, 1541887, 1541888, 1541889, 1541890, 1541891, 1541892, 1541893, 1541894 Original log message: Adding full bibliography for 1541885--1541894.cif. |
1541892.cif |
| 173489 | 2016-01-05 | cif/ Adding structures of 1541885, 1541886, 1541887, 1541888, 1541889, 1541890, 1541891, 1541892, 1541893, 1541894 via cif-deposit CGI script. |
1541892.cif |
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Users of the data should acknowledge the original authors of the
structural data.