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Information card for entry 7040235
Preview
Coordinates | 7040235.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H60 Br2 Cl N3 Zn |
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Calculated formula | C53 H60 Br2 Cl N3 Zn |
SMILES | [Zn]12(Br)(Br)[N](=C(c3ccccc3)c3[n]1c(ccc3)C(=[N]2c1cc(ccc1C(C)(C)C)C(C)(C)C)c1ccccc1)c1c(ccc(c1)C(C)(C)C)C(C)(C)C.c1(ccccc1)Cl |
Title of publication | Structural and electronic trends for five coordinate 1(st) row transition metal complexes: Mn(ii) to Zn(ii) captured in a bis(iminopyridine) framework. |
Authors of publication | Jurca, Titel; Ouanounou, Sarah; Shih, Wei-Chih; Ong, Tiow-Gan; Yap, Glenn P. A.; Korobkov, Ilia; Gorelsky, Serge; Richeson, Darrin |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 36 |
Pages of publication | 14327 - 14334 |
a | 16.3022 ± 0.001 Å |
b | 20.3682 ± 0.0013 Å |
c | 16.9832 ± 0.0011 Å |
α | 90° |
β | 117.314 ± 0.004° |
γ | 90° |
Cell volume | 5010.5 ± 0.6 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0652 |
Residual factor for significantly intense reflections | 0.0415 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.102 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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