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Information card for entry 7205837
Preview
Coordinates | 7205837.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Bis_1H-1,2,4-TriazoleSuccinic_Acid |
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Formula | C8 H12 N6 O4 |
Calculated formula | C8 H12 N6 O4 |
SMILES | c1n[nH]cn1.OC(=O)CCC(=O)O.c1n[nH]cn1 |
Title of publication | Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic acid complex crystals |
Authors of publication | Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Baran, Jan; Hilczer, Bożena; Małecki, Jerzy; Połomska, Maria; Ławniczak, Paweł |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 11 |
Pages of publication | 3698 |
a | 5.269 ± 0.0011 Å |
b | 18.18 ± 0.004 Å |
c | 6.554 ± 0.0013 Å |
α | 90° |
β | 111.89 ± 0.03° |
γ | 90° |
Cell volume | 582.5 ± 0.2 Å3 |
Cell temperature | 12 ± 2 K |
Ambient diffraction temperature | 12 ± 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 | 0.0708 |
Residual factor for significantly intense reflections | 0.0516 |
Weighted residual factors for significantly intense reflections | 0.1091 |
Weighted residual factors for all reflections included in the refinement | 0.1146 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180389 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58. |
7205837.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205837.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205837.cif |
21027 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205836, 7205837 via cif-deposit CGI script. |
7205837.cif |
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Users of the data should acknowledge the original authors of the
structural data.