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Information card for entry 2105940
Preview
Coordinates | 2105940.cif |
---|---|
Structure factors | 2105940.hkl |
Original IUCr paper | HTML |
Formula | C15 H24 Cl2 N3 O2 P |
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Calculated formula | C15 H24 Cl2 N3 O2 P |
SMILES | Clc1c(C(=O)NP(=O)(NC(C)(C)C)NC(C)(C)C)c(Cl)ccc1 |
Title of publication | Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database |
Authors of publication | Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 2 |
Pages of publication | 184 - 194 |
a | 9.7455 ± 0.0002 Å |
b | 10.0122 ± 0.0003 Å |
c | 11.7163 ± 0.0003 Å |
α | 66.278 ± 0.003° |
β | 67.729 ± 0.002° |
γ | 84.121 ± 0.002° |
Cell volume | 966.85 ± 0.05 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0768 |
Residual factor for significantly intense reflections | 0.0547 |
Weighted residual factors for all reflections | 0.0674 |
Weighted residual factors for significantly intense reflections | 0.0609 |
Weighted residual factors for all reflections included in the refinement | 0.0674 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9719 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2105940.html
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Users of the data should acknowledge the original authors of the
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