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Information card for entry 1501607
Preview
Coordinates | 1501607.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H16 Cl N5 |
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Calculated formula | C14 H16 Cl N5 |
SMILES | C(=NC(Nc1ccccc1)=[NH2+])(Nc1ccccc1)N.[Cl-] |
Title of publication | A practical guide to arylbiguanides — Synthesis and structural characterization |
Authors of publication | Olivier LeBel; Thierry Maris; Hugues Duval; James D. Wuest |
Journal of publication | Can. J. Chem. |
Year of publication | 2005 |
Journal volume | 83 |
Pages of publication | 615 - 625 |
a | 9.627 ± 0.005 Å |
b | 4.9751 ± 0.0005 Å |
c | 35.2533 ± 0.0005 Å |
α | 90° |
β | 95.79 ± 0.02° |
γ | 90° |
Cell volume | 1679.9 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0652 |
Residual factor for significantly intense reflections | 0.0563 |
Weighted residual factors for significantly intense reflections | 0.1784 |
Weighted residual factors for all reflections included in the refinement | 0.1869 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501607.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501607.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501607.cif |
26831 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501607, 1501608 via cif-deposit CGI script. |
1501607.cif |
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Users of the data should acknowledge the original authors of the
structural data.