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Information card for entry 7218320
Preview
Coordinates | 7218320.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | DW-10-7 (3-pyridyl)-CONH-(CH2)8-NHCO-(3-pyridyl), I-(CF2)2-I |
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Formula | C22 H26 F4 I2 N4 O2 |
Calculated formula | C22 H26 F4 I2 N4 O2 |
SMILES | c1c(C(=O)NCCCCCCCCNC(=O)c2cnccc2)cccn1.C(F)(F)(I)C(I)(F)F |
Title of publication | Halogen-bond driven co-crystallization of potential anti-cancer compounds: a structural study |
Authors of publication | Aakeröy, Christer B.; Welideniya, Dhanushi; Desper, John; Moore, Curtis |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 44 |
Pages of publication | 10203 |
a | 5.0587 ± 0.0004 Å |
b | 5.0974 ± 0.0004 Å |
c | 24.1635 ± 0.0019 Å |
α | 84.859 ± 0.002° |
β | 84.33 ± 0.002° |
γ | 88.194 ± 0.002° |
Cell volume | 617.38 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0235 |
Residual factor for significantly intense reflections | 0.0219 |
Weighted residual factors for significantly intense reflections | 0.0563 |
Weighted residual factors for all reflections included in the refinement | 0.0599 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180514 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83. |
7218320.cif |
126354 | 2014-11-06 | cif/ Updating files of 7218320, 7218321, 7218322, 7218323, 7218324, 7218325, 7218326, 7218327, 7218328, 7218329, 7218330, 7218331, 7218332 Original log message: Adding full bibliography for 7218320--7218332.cif. |
7218320.cif |
124533 | 2014-10-04 | cif/ Adding structures of 7218320, 7218321, 7218322, 7218323, 7218324, 7218325, 7218326, 7218327, 7218328, 7218329, 7218330, 7218331, 7218332 via cif-deposit CGI script. |
7218320.cif |
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Users of the data should acknowledge the original authors of the
structural data.