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Information card for entry 4500253
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Coordinates | 4500253.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C34 H27 N3 O4 |
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Calculated formula | C34 H27 N3 O4 |
SMILES | c12C(=O)N(C(=O)c1cccc2)CCc1cc(c(cc1)O)O.n1c2c(cccc2)ccc1.c12c(cccn1)cccc2 |
Title of publication | Structural Study on Solvates of Dopamine-Based Cyclic Imide Derivatives |
Authors of publication | Singh, Devendra; Baruah, Jubaraj B. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 3 |
Pages of publication | 768 |
a | 8.665 ± 0.0017 Å |
b | 12.644 ± 0.002 Å |
c | 12.964 ± 0.002 Å |
α | 77.925 ± 0.009° |
β | 86.183 ± 0.008° |
γ | 87.733 ± 0.009° |
Cell volume | 1385.4 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0907 |
Residual factor for significantly intense reflections | 0.0673 |
Weighted residual factors for significantly intense reflections | 0.1995 |
Weighted residual factors for all reflections included in the refinement | 0.2204 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500253.cif |
179533 | 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 4/50/02. |
4500253.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500253.cif |
34422 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500253 via cif-deposit CGI script. |
4500253.cif |
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Users of the data should acknowledge the original authors of the
structural data.