Crystallography Open Database

Information card for entry 7158895

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Coordinates	7158895.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	L6.TBACl
Formula	C18 H23.5 Cl0.5 F3 N2 O
Calculated formula	C18 H23.5 Cl0.5 F3 N2 O
Title of publication	The role of indolyl substituents in squaramide-based anionophores
Authors of publication	Caltagirone, Claudia; Picci, Giacomo; Quesada, Roberto; Carreira-Barral, Israel; Alonso-Carrillo, Daniel; Milia, Jessica; Busonera, Chiara
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	16.7881 ± 0.0005 Å
b	16.8007 ± 0.0005 Å
c	17.4748 ± 0.0005 Å
α	94.201 ± 0.002°
β	112.935 ± 0.002°
γ	119.085 ± 0.001°
Cell volume	3749.5 ± 0.2 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 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	0.1248
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2541
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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