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Information card for entry 7019335
Preview
Coordinates | 7019335.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H20 N6 O2 |
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Calculated formula | C16 H20 N6 O2 |
SMILES | O=C(Nc1cnccc1C)Nc1cnccc1C.O.n1c[nH]cc1 |
Title of publication | Equipping metallo-supramolecular macrocycles with functional groups: assemblies of pyridine-substituted urea ligands. |
Authors of publication | Troff, Ralf W.; Hovorka, Rainer; Weilandt, Torsten; Lützen, Arne; Cetina, Mario; Nieger, Martin; Lentz, Dieter; Rissanen, Kari; Schalley, Christoph A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 27 |
Pages of publication | 8410 - 8420 |
a | 8.4693 ± 0.0004 Å |
b | 13.328 ± 0.0006 Å |
c | 15.0145 ± 0.0008 Å |
α | 90° |
β | 103.537 ± 0.004° |
γ | 90° |
Cell volume | 1647.74 ± 0.14 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.1087 |
Residual factor for significantly intense reflections | 0.0566 |
Weighted residual factors for significantly intense reflections | 0.1085 |
Weighted residual factors for all reflections included in the refinement | 0.1278 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation probe | x-ray |
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/7019335.html
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