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Information card for entry 1550108
Preview
Coordinates | 1550108.cif |
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Original paper (by DOI) | HTML |
Common name | Naftopidil_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy |
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Formula | C31 H34.55 N2 O6.14 |
Calculated formula | C31 H34.55 N2 O6.14 |
SMILES | Oc1cc(O)c(C(=O)[O-])cc1.O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1c2ccccc2ccc1 |
Title of publication | Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals |
Authors of publication | Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini |
Journal of publication | IUCrJ |
Year of publication | 2018 |
Journal volume | 5 |
Journal issue | 6 |
a | 11.176 ± 0.004 Å |
b | 17.608 ± 0.005 Å |
c | 13.305 ± 0.004 Å |
α | 90° |
β | 95.426 ± 0.01° |
γ | 90° |
Cell volume | 2606.5 ± 1.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0789 |
Residual factor for significantly intense reflections | 0.062 |
Weighted residual factors for significantly intense reflections | 0.1334 |
Weighted residual factors for all reflections included in the refinement | 0.1402 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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