Crystallography Open Database

Information card for entry 1566204

Preview

Coordinates	1566204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H112 F8 N2 O11 S
Calculated formula	C94 H112 F8 N2 O11 S
SMILES	S(=O)(=O)([O-])C.Fc1cc(cc(F)c1)c1c2OCOc3c(c4cc(F)cc(F)c4)c4OCOc5c(c6cc(F)cc(F)c6)c6OCOc7c(c8cc(F)cc(F)c8)c8OCOc1c1cc2[C@@H](c3cc4[C@H](c5cc6[C@@H](c7cc8[C@@H]1CCCCC)CCCCC)CCCC)CCCCC.N#CC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Nonspherical anion sequestration by C–H hydrogen bonding
Authors of publication	Mirzaei, Saber; Espinoza Castro, Victor M.; Hernández Sánchez, Raúl
Journal of publication	Chemical Science
Year of publication	2022
a	23.0191 ± 0.0011 Å
b	22.9578 ± 0.0011 Å
c	32.8882 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	17380.4 ± 1.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1845
Residual factor for significantly intense reflections	0.1334
Weighted residual factors for significantly intense reflections	0.3413
Weighted residual factors for all reflections included in the refinement	0.3788
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272358 (current)	2022-02-01	cif/ Adding structures of 1566196, 1566197, 1566198, 1566199, 1566200, 1566201, 1566202, 1566203, 1566204, 1566205, 1566206, 1566207 via cif-deposit CGI script.	1566204.cif