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Information card for entry 7111370
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7111370.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H18 N2 O3 |
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Calculated formula | C18 H18 N2 O3 |
SMILES | c1(ccc(Oc2ccc(cc2)N)cc1)N.Oc1ccc(O)cc1 |
Title of publication | Crystal engineering in the aminophenols. Novel carborundum network in a supramolecular homologous series |
Authors of publication | Dey, Archan; Desiraju, Gautam R.; Mondal, Raju; Howard, Judith A. K. |
Journal of publication | Chemical Communications |
Year of publication | 2004 |
Journal issue | 22 |
Pages of publication | 2528 - 2529 |
a | 5.4523 ± 0.0002 Å |
b | 7.9556 ± 0.0002 Å |
c | 35.1453 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1524.47 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0456 |
Residual factor for significantly intense reflections | 0.0387 |
Weighted residual factors for significantly intense reflections | 0.1069 |
Weighted residual factors for all reflections included in the refinement | 0.1125 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7111370.html
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Users of the data should acknowledge the original authors of the
structural data.