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Information card for entry 4027453
Preview
Coordinates | 4027453.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C78 H46 O2 |
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Calculated formula | C78 H46 O2 |
SMILES | c1(C#Cc2c3c(c(O)c4c2C2c5ccccc5C4c4ccccc24)C2c4c(C3c3c2cccc3)cccc4)ccc(cc1)C#Cc1c2c(c(O)c3c1C1c4ccccc4C3c3ccccc13)C1c3c(C2c2c1cccc2)cccc3 |
Title of publication | Toward Crystalline Molecular Rotors with Linearly Conjugated Diethynyl-Phenylene Rotators and Pentiptycene Stators |
Authors of publication | Edgar Escalante-Sánchez; Braulio Rodríguez-Molina; Miguel A. Garcia-Garibay |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7428 - 7434 |
a | 12.13 ± 0.003 Å |
b | 19.101 ± 0.005 Å |
c | 14.668 ± 0.004 Å |
α | 90° |
β | 99.951 ± 0.003° |
γ | 90° |
Cell volume | 3347.4 ± 1.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0833 |
Residual factor for significantly intense reflections | 0.0696 |
Weighted residual factors for significantly intense reflections | 0.213 |
Weighted residual factors for all reflections included in the refinement | 0.2259 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71073 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/4027453.html
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