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Information card for entry 7224988
Preview
Coordinates | 7224988.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H18 N6 |
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Calculated formula | C28 H18 N6 |
SMILES | c12ccccc1C#Cc1c(cccc1)N/N=N/c1c(C#Cc3c(cccc3)N/N=N/2)cccc1 |
Title of publication | Polymorphism in an 18-membered macrocycle: an energetic and topological approach to understand the supramolecular structure |
Authors of publication | Martins, Marcos A. P.; Hörner, Manfredo; Beck, Johannes; Tier, Aniele Z.; Belladona, Andrei L.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Frizzo, Clarissa P. |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 21 |
Pages of publication | 3866 |
a | 31.5821 ± 0.0012 Å |
b | 31.5821 ± 0.0012 Å |
c | 5.8362 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 5041.3 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.1191 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.0906 |
Weighted residual factors for all reflections included in the refinement | 0.1006 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.713 |
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/7224988.html
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