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Information card for entry 7029994
Preview
Coordinates | 7029994.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H46 Cl6 N12 S4 Zn2 |
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Calculated formula | C50 H46 Cl6 N12 S4 Zn2 |
SMILES | c1(ccccc1)NC1=N[N]2=C(C)c3cccc(c3)C(=[N]3N=C(S[Zn]43[N](=C(C)c3cccc(c3)C(=[N]3[Zn]2(S1)SC(=N3)Nc1ccccc1)C)N=C(Nc1ccccc1)S4)Nc1ccccc1)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
Title of publication | Metal self-recognition: a pathway to control the formation of dihelicates and mesocates. |
Authors of publication | Martínez-Calvo, Miguel; Romero, María J; Pedrido, Rosa; González-Noya, Ana M; Zaragoza, Guillermo; Bermejo, Manuel R. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 43 |
Pages of publication | 13395 - 13404 |
a | 8.9266 ± 0.0002 Å |
b | 12.5924 ± 0.0003 Å |
c | 13.3789 ± 0.0003 Å |
α | 107.083 ± 0.001° |
β | 104.056 ± 0.001° |
γ | 99.236 ± 0.001° |
Cell volume | 1350.2 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1023 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.1122 |
Weighted residual factors for all reflections included in the refinement | 0.1287 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.7107 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/7029994.html
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Users of the data should acknowledge the original authors of the
structural data.