Crystallography Open Database

Information card for entry 4130385

Preview

Coordinates	4130385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 F8 I4 N4 O6 S2
Calculated formula	C28 H36 F8 I4 N4 O6 S2
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	9.9852 ± 0.0001 Å
b	13.3367 ± 0.0001 Å
c	15.2415 ± 0.0002 Å
α	90°
β	90.7746 ± 0.0006°
γ	90°
Cell volume	2029.52 ± 0.04 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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.	4130385.cif