Crystallography Open Database

Information card for entry 4110141

Preview

Structure parameters

Chemical name	MF-24-57 1-methyl-2-(4-pyridyl)benzimidazole, F5-benzaldehyde oxime
Formula	C20 H13 F5 N4 O
Calculated formula	C20 H13 F5 N4 O
SMILES	n1(C)c(nc2ccccc12)c1ccncc1.c1(C=NO)c(F)c(F)c(F)c(F)c1F
Title of publication	Structural Competition between Hydrogen Bonds and Halogen Bonds
Authors of publication	Christer B. Aakeröy; Meg Fasulo; Nate Schultheiss; John Desper; Curtis Moore
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	13772 - 13773
a	6.8616 ± 0.0008 Å
b	7.6589 ± 0.0008 Å
c	34.632 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1820 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4110141.html