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Information card for entry 4027948
Preview
Coordinates | 4027948.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H26 F6 N2 O6 S2 |
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Calculated formula | C32 H26 F6 N2 O6 S2 |
SMILES | c1([n+](ccc2ccccc12)CCC#CC)C#Cc1[n+](ccc2ccccc12)CCC#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Search for Conglomerate in Set of [7]Helquat Salts: Multigram Resolution of Helicene-Viologen Hybrid by Preferential Crystallization |
Authors of publication | Jan Vávra; Lukáš Severa; Ivana Císařová; Blanka Klepetářová; David Šaman; Dušan Koval; Václav Kašička; Filip Teplý |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 1329 - 1342 |
a | 21.5279 ± 0.001 Å |
b | 14.0894 ± 0.0005 Å |
c | 21.8075 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6614.5 ± 0.5 Å3 |
Cell temperature | 170 K |
Ambient diffraction temperature | 170 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0901 |
Residual factor for significantly intense reflections | 0.0547 |
Weighted residual factors for all reflections | 0.0945 |
Weighted residual factors for significantly intense reflections | 0.0632 |
Weighted residual factors for all reflections included in the refinement | 0.0632 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1155 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4027948.html
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Users of the data should acknowledge the original authors of the
structural data.