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Information card for entry 7031993
Preview
Coordinates | 7031993.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2b.2THF.EtOEt, [FeCl(k3,k2-(PNP-Ph)2)]BF4.2THF.EtOEt |
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Chemical name | 2b.2THF.EtOEt [Fe(k^3^-P,N,P-PNP-Ph)(k^2^-P,N,P-PNP-Ph)Cl]BF~4~.2THF.EtOEt |
Formula | C70 H76 B Cl F4 Fe N6 O3 P4 |
Calculated formula | C66 H66 B Cl F4 Fe N6 O2 P4 |
SMILES | [Fe]123(Cl)([P](Nc4[n]2c(N[P]1(c1ccccc1)c1ccccc1)ccc4)(c1ccccc1)c1ccccc1)[P](Nc1[n]3c(NP(c2ccccc2)c2ccccc2)ccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1.[B](F)(F)(F)[F-] |
Title of publication | An iron(ii) complex featuring κ(3) and labile κ(2)-bound PNP pincer ligands - striking differences between CH2 and NH spacers. |
Authors of publication | Bichler, Bernhard; Glatz, Mathias; Stöger, Berthold; Mereiter, Kurt; Veiros, Luis F.; Kirchner, Karl |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 39 |
Pages of publication | 14517 - 14519 |
a | 14.0627 ± 0.0004 Å |
b | 15.4356 ± 0.0005 Å |
c | 15.5238 ± 0.0005 Å |
α | 77.733 ± 0.002° |
β | 81.791 ± 0.002° |
γ | 85.786 ± 0.002° |
Cell volume | 3255.77 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0692 |
Residual factor for significantly intense reflections | 0.055 |
Weighted residual factors for significantly intense reflections | 0.1557 |
Weighted residual factors for all reflections included in the refinement | 0.1645 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
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/7031993.html
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