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Information card for entry 7042361
Preview
Coordinates | 7042361.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H58 N2 O6 Zn2 |
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Calculated formula | C36 H58 N2 O6 Zn2 |
SMILES | c12c(cc(cc1)C(C)(C)C)C[N](C)(CC1OCCO1)[Zn]1([O]2[Zn]2(CC)[N](Cc3c(ccc(c3)C(C)(C)C)[O]12)(C)CC1OCCO1)CC |
Title of publication | DFT calculations as a ligand toolbox for the synthesis of active initiators for ROP of cyclic esters. |
Authors of publication | Jędrzkiewicz, D; Kantorska, D.; Wojtaszak, J.; Ejfler, J.; Szafert, S. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2017 |
Journal volume | 46 |
Journal issue | 15 |
Pages of publication | 4929 - 4942 |
a | 10.612 ± 0.007 Å |
b | 14.967 ± 0.008 Å |
c | 12.324 ± 0.008 Å |
α | 90° |
β | 112.89 ± 0.04° |
γ | 90° |
Cell volume | 1803 ± 2 Å3 |
Cell temperature | 80 ± 2 K |
Ambient diffraction temperature | 80 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0823 |
Residual factor for significantly intense reflections | 0.0341 |
Weighted residual factors for significantly intense reflections | 0.0462 |
Weighted residual factors for all reflections included in the refinement | 0.0491 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7042361.html
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