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Information card for entry 1501655
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Coordinates | 1501655.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider; PubChem |
Formula | C5 H13 N3 O2 |
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Calculated formula | C5 H13 N3 O2 |
SMILES | [O-]C(=O)NCCNCC[NH3+] |
Title of publication | Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent§ |
Authors of publication | Harper, Naomi D.; Nizio, Katie D.; Hendsbee, Arthur D.; Masuda, Jason D.; Robertson, Katherine N.; Murphy, Luke J.; Johnson, Michel B.; Pye, Cory C.; Clyburne, Jason A. C. |
Journal of publication | Industrial & Engineering Chemistry Research |
Year of publication | 2011 |
Journal volume | 50 |
Journal issue | 5 |
Pages of publication | 2822 |
a | 8.8542 ± 0.0008 Å |
b | 8.1328 ± 0.0007 Å |
c | 10.5772 ± 0.0009 Å |
α | 90° |
β | 106.403 ± 0.001° |
γ | 90° |
Cell volume | 730.66 ± 0.11 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0673 |
Residual factor for significantly intense reflections | 0.0471 |
Weighted residual factors for significantly intense reflections | 0.0992 |
Weighted residual factors for all reflections included in the refinement | 0.1089 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501655.cif |
201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501655.cif |
176729 | 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. |
1501655.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501655.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501655.cif |
35012 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501655 via cif-deposit CGI script. |
1501655.cif |
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Users of the data should acknowledge the original authors of the
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