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Information card for entry 4341398
Preview
Coordinates | 4341398.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H78 B2 N12 O2 Tm |
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Calculated formula | C42 H68 B2 N12 Tm |
SMILES | [BH]12n3c(c(c(C)[n]3[Tm]34([n]5c(c(c(C)n15)CC)C)([n]1c(c(c(C)n1[BH](n1c(c(c(C)[n]31)CC)C)n1c(c(c(C)[n]41)CC)C)CC)C)[n]1c(c(c(C)n21)CC)C)CC)C |
Title of publication | To Bend or Not To Bend: Experimental and Computational Studies of Structural Preference in Ln(Tp(iPr)2)2 (Ln = Sm, Tm). |
Authors of publication | Momin, Aurélien; Carter, Lee; Yang, Yi; McDonald, Robert; Essafi Née Labouille, Stéphanie; Nief, François; Del Rosal, Iker; Sella, Andrea; Maron, Laurent; Takats, Josef |
Journal of publication | Inorganic chemistry |
Year of publication | 2014 |
Pages of publication | 141027132008003 |
a | 11.3322 ± 0.0017 Å |
b | 21.988 ± 0.003 Å |
c | 11.0351 ± 0.0017 Å |
α | 90° |
β | 104.336 ± 0.002° |
γ | 90° |
Cell volume | 2664 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0919 |
Residual factor for significantly intense reflections | 0.0579 |
Weighted residual factors for significantly intense reflections | 0.138 |
Weighted residual factors for all reflections included in the refinement | 0.1484 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.