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Information card for entry 7040866
Preview
Coordinates | 7040866.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H28 Cd Cl2 N10 O4 |
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Calculated formula | C28 H28 Cd Cl2 N10 O4 |
SMILES | [Cd]12(Cl)(Cl)[O]=C3N(C(=O)N(C)c4c3[n]1c(c(C)n4)C1CC(c3nc4C(=O)N(C(=O)N(C)c4nc3C)C)(C)Nc3c([N]2=1)cccc3)C |
Title of publication | Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations. |
Authors of publication | Illán-Cabeza, Nuria A; Jiménez-Pulido, Sonia B; Hueso-Ureña, Francisco; Peña-Ruiz, Tomás; Quirós-Olozábal, Miguel; Moreno-Carretero, Miguel N |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 44 |
Pages of publication | 17896 - 17909 |
a | 14.8978 ± 0.0019 Å |
b | 15.081 ± 0.003 Å |
c | 13.166 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2958.1 ± 1 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0832 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1111 |
Weighted residual factors for all reflections included in the refinement | 0.1288 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7040866.html
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Users of the data should acknowledge the original authors of the
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