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Information card for entry 4509959
Preview
Coordinates | 4509959.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H18 N2 O2 |
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Calculated formula | C16 H18 N2 O2 |
SMILES | O=C(O)c1c(nccc1)N(CCCC)c1ccccc1 |
Title of publication | From Competition to Commensuration by Two Major Hydrogen-Bonding Motifs |
Authors of publication | Long, Sihui; Zhou, Panpan; Parkin, Sean; Li, Tonglei |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 1 |
Pages of publication | 27 |
a | 11.1175 ± 0.0002 Å |
b | 11.5416 ± 0.0002 Å |
c | 12.2025 ± 0.0002 Å |
α | 105.767 ± 0.0007° |
β | 102.716 ± 0.0007° |
γ | 98.4533 ± 0.0008° |
Cell volume | 1433.77 ± 0.04 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0602 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.101 |
Weighted residual factors for all reflections included in the refinement | 0.1108 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179635 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509959.cif |
104150 | 2014-03-10 | cif/ Adding structures of 4509959 via cif-deposit CGI script. |
4509959.cif |
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Users of the data should acknowledge the original authors of the
structural data.