Crystallography Open Database

Information card for entry 7133008

Preview

Coordinates	7133008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 F3 N3 O4 S2
Calculated formula	C10 H16 F3 N3 O4 S2
SMILES	S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)CC[n+]1ccn(CCCC)c1
Title of publication	Solvent-free transformation of protic ionic liquids into zwitterions.
Authors of publication	Nakazono, Yosuke; Inoue, Ryota; Sumitani, Ryo; Mochida, Tomoyuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	44
Pages of publication	5711 - 5714
a	9.869 ± 0.006 Å
b	17.149 ± 0.011 Å
c	18.682 ± 0.012 Å
α	93.615 ± 0.007°
β	92.206 ± 0.008°
γ	94.036 ± 0.007°
Cell volume	3145 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0717
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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