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Information card for entry 4083347
Preview
Coordinates | 4083347.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C101 H54 B4 Ca2 Cl10 F72 N4 O10 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4083347.html
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