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Information card for entry 4027581
Preview
Coordinates | 4027581.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H17 Cl3 N2 O |
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Calculated formula | C28 H17 Cl3 N2 O |
SMILES | O=Cc1ccc(C#Cc2ccc(C3=CC4=CC=CC=CC4C3(C#N)C#N)cc2)cc1.C(Cl)(Cl)Cl |
Title of publication | Dihydroazulene-Buckminsterfullerene Conjugates |
Authors of publication | Marco Santella; Virginia Mazzanti; Martyn Jevric; Christian Richard Parker; Søren Lindbaek Broman; Andrew D. Bond; Mogens Brøndsted Nielsen |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 8922 - 8932 |
a | 8.1672 ± 0.0009 Å |
b | 12.5208 ± 0.0019 Å |
c | 12.8466 ± 0.0018 Å |
α | 62.988 ± 0.004° |
β | 87.794 ± 0.005° |
γ | 89.783 ± 0.005° |
Cell volume | 1169.4 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0781 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.1121 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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