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Information card for entry 7029998
Preview
Coordinates | 7029998.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H20 N6 S2 |
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Calculated formula | C14 H20 N6 S2 |
SMILES | CNC(=S)N/N=C(\C)c1cccc(c1)/C(=N/NC(=S)NC)C |
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 | 5.4234 ± 0.0003 Å |
b | 10.6842 ± 0.0005 Å |
c | 14.7858 ± 0.0007 Å |
α | 77.839 ± 0.002° |
β | 81.951 ± 0.003° |
γ | 87.25 ± 0.002° |
Cell volume | 829.13 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0578 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0903 |
Weighted residual factors for all reflections included in the refinement | 0.0972 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.7107 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/7029998.html
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Users of the data should acknowledge the original authors of the
structural data.