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Information card for entry 7218481
Preview
Coordinates | 7218481.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H15 N5 O5 |
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Calculated formula | C8 H15 N5 O5 |
SMILES | O=C1C([O-])=C([O-])C1=O.N(C)(C)C(=[NH2+])NC(=[NH2+])N.O |
Title of publication | Biguanide and squaric acid as pH-dependent building blocks in crystal engineering |
Authors of publication | Şerb, Mihaela-Diana; Kalf, Irmgard; Englert, Ulli |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 46 |
Pages of publication | 10631 |
a | 7.1418 ± 0.0009 Å |
b | 10.6881 ± 0.0013 Å |
c | 15.8359 ± 0.0019 Å |
α | 90° |
β | 92.827 ± 0.002° |
γ | 90° |
Cell volume | 1207.3 ± 0.3 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0378 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0712 |
Weighted residual factors for all reflections included in the refinement | 0.0721 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7218481.cif |
126338 | 2014-11-06 | cif/ Updating files of 7218480, 7218481, 7218482, 7218483, 7218484, 7218485, 7218486, 7218487, 7218488 Original log message: Adding full bibliography for 7218480--7218488.cif. |
7218481.cif |
125341 | 2014-10-15 | cif/ Adding structures of 7218480, 7218481, 7218482, 7218483, 7218484, 7218485, 7218486, 7218487, 7218488 via cif-deposit CGI script. |
7218481.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.