Crystallography Open Database

Information card for entry 4130387

Preview

Coordinates	4130387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 F8 I2 N2 O6 S
Calculated formula	C18 H30 F8 I2 N2 O6 S
Title of publication	Systematic Construction of Ternary Cocrystals by Orthogonal and Robust Hydrogen and Halogen Bonds.
Authors of publication	Topić, Filip; Rissanen, Kari
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	20
Pages of publication	6610 - 6616
a	9.7881 ± 0.0001 Å
b	12.6817 ± 0.0001 Å
c	13.5747 ± 0.0001 Å
α	94.8419 ± 0.0006°
β	105.916 ± 0.0004°
γ	93.9121 ± 0.0006°
Cell volume	1607.29 ± 0.02 Å³
Cell temperature	253 ± 0.1 K
Ambient diffraction temperature	253 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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