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Information card for entry 1511801
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Coordinates | 1511801.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | propane |
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Chemical name | propane |
Formula | C3 H8 |
Calculated formula | C3 H8 |
SMILES | CCC |
Title of publication | Why Propane? |
Authors of publication | Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2013 |
Journal volume | 117 |
Journal issue | 9 |
Pages of publication | 4759 |
a | 3.8208 ± 0.001 Å |
b | 11.912 ± 0.007 Å |
c | 6.388 ± 0.003 Å |
α | 90° |
β | 91.11 ± 0.03° |
γ | 90° |
Cell volume | 290.7 ± 0.2 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Ambient diffracton pressure | 3300000 kPa |
Number of distinct elements | 2 |
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 | 0.0526 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for significantly intense reflections | 0.0829 |
Weighted residual factors for all reflections included in the refinement | 0.0857 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511801.cif |
85722 | 2013-05-07 | cif/ Adding structures of 1511801, 1511802, 1511803, 1511804, 1511805, 1511806, 1511807, 1511808, 1511809, 1511810, 1511811, 1511812 via cif-deposit CGI script. |
1511801.cif |
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Users of the data should acknowledge the original authors of the
structural data.