Crystallography Open Database

Information card for entry 4130393

Preview

Coordinates	4130393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 F8 I2 N2 O6 S
Calculated formula	C22.002 H30 F8.004 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	12.5948 ± 0.0003 Å
b	25.0859 ± 0.0009 Å
c	19.8262 ± 0.0005 Å
α	90°
β	96.447 ± 0.003°
γ	90°
Cell volume	6224.5 ± 0.3 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240833 (current)	2019-11-25	cif/ Adding structures of 4130373, 4130374, 4130375, 4130376, 4130377, 4130378, 4130379, 4130380, 4130381, 4130382, 4130383, 4130384, 4130385, 4130386, 4130387, 4130388, 4130389, 4130390, 4130391, 4130392, 4130393 via cif-deposit CGI script.	4130393.cif