Crystallography Open Database

Information card for entry 4110143

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Structure parameters

Chemical name	MF-24-57 1-methyl-2-(4-pyridyl)benzimidazole, 4-I-F4-PhCH=NOH
Formula	C20 H13 F4 I N4 O
Calculated formula	C20 H13 F4 I N4 O
SMILES	Ic1c(c(c(/C=N/O)c(c1F)F)F)F.n1(c(nc2ccccc12)c1ccncc1)C
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	7.2257 ± 0.0005 Å
b	10.0969 ± 0.0008 Å
c	13.752 ± 0.0011 Å
α	81.535 ± 0.006°
β	81.846 ± 0.004°
γ	74.495 ± 0.004°
Cell volume	950.72 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0664
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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