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Information card for entry 4505853
Preview
Coordinates | 4505853.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H26 N4 O4 S |
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Calculated formula | C30 H26 N4 O4 S |
SMILES | c1ccc2c(n1)c1cccnc1cc2.S(CCC(=O)O)CCC(=O)O.c1ccc2ccc3ncccc3c2n1 |
Title of publication | Design and Synthesis of Novel Aza-Aromatic Host−Guest Complexes: Crystal Structures of 1,7-Phenanthroline with Thiodipropionic and Thiodiglycolic Acids |
Authors of publication | Pedireddi, V. R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2001 |
Journal volume | 1 |
Journal issue | 5 |
Pages of publication | 383 |
a | 27.128 ± 0.003 Å |
b | 4.793 ± 0.001 Å |
c | 22.658 ± 0.002 Å |
α | 90° |
β | 114.76 ± 0.01° |
γ | 90° |
Cell volume | 2675.3 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0589 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for all reflections | 0.1017 |
Weighted residual factors for significantly intense reflections | 0.0887 |
Goodness-of-fit parameter for all reflections | 1.103 |
Goodness-of-fit parameter for significantly intense reflections | 1.119 |
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/4505853.html
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