Crystallography Open Database

Information card for entry 1566206

Preview

Coordinates	1566206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H85 F4 N3 O8
Calculated formula	C82 H85 F4 N3 O8
SMILES	Fc1ccc(cc1)c1c2OCOc3c(c4ccc(F)cc4)c4OCOc5c(c6ccc(F)cc6)c6OCOc7c(c8ccc(F)cc8)c8OCOc1c1cc2C(c3cc4C(c5cc6C(c7cc8C1CCCCC)CCCCC)CCCCC)CCCCC.N#CC.N#CC.N#CC
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	11.969 ± 0.004 Å
b	12.961 ± 0.003 Å
c	24.112 ± 0.004 Å
α	101.319 ± 0.007°
β	91.758 ± 0.013°
γ	101.826 ± 0.014°
Cell volume	3580.1 ± 1.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.1185
Weighted residual factors for significantly intense reflections	0.3586
Weighted residual factors for all reflections included in the refinement	0.3817
Goodness-of-fit parameter for all reflections included in the refinement	1.69
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.	1566206.cif