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Information card for entry 4504821
Preview
Coordinates | 4504821.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (H~4~Qim)(H~2~O)~4~ |
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Formula | C12 H18 N8 O4 |
Calculated formula | C12 H10 N8 O4 |
SMILES | O.O.O.O.[nH]1cnc(c1)c1nc([nH]c1)c1[nH]cc(n1)c1nc[nH]c1 |
Title of publication | Multidimensional Networks of π-Conjugated Oligomers: Crystal Structures of 4,4‘:2‘,2‘ ‘:4‘ ‘,4‘ ‘‘-Quaterimidazole in Hydrate, Protonated Salt, and Dinucleic Copper Complexes |
Authors of publication | Murata, Tsuyoshi; Morita, Yasushi; Fukui, Kozo; Yakiyama, Yumi; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji; Nakasuji, Kazuhiro |
Journal of publication | Crystal Growth & Design |
Year of publication | 2006 |
Journal volume | 6 |
Journal issue | 4 |
Pages of publication | 1043 |
a | 7.2964 ± 0.0004 Å |
b | 20.9295 ± 0.001 Å |
c | 10.79 ± 0.0006 Å |
α | 90° |
β | 103.888 ± 0.002° |
γ | 90° |
Cell volume | 1599.57 ± 0.15 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1333 |
Residual factor for significantly intense reflections | 0.0877 |
Weighted residual factors for significantly intense reflections | 0.1972 |
Weighted residual factors for all reflections included in the refinement | 0.2278 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.