Crystallography Open Database

Information card for entry 1566207

Preview

Coordinates	1566207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H71 F12 N O8
Calculated formula	C77.5 H70 F12 N O8
SMILES	Fc1c(F)c(F)cc(c1)c1c2OCOc3c(c4cc(F)c(F)c(F)c4)c4OCOc5c(c6cc(F)c(F)c(F)c6)c6OCOc7c(c8cc(F)c(F)c(F)c8)c8OCOc1c1cc2[C@@H](c3cc4[C@@H](c5cc6[C@H](c7cc8[C@@H]1CCCCC)CCCC)CCCCC)CCCCC.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	22.7987 ± 0.0009 Å
b	33.305 ± 0.0013 Å
c	21.422 ± 0.0008 Å
α	90°
β	94.928 ± 0.002°
γ	90°
Cell volume	16205.8 ± 1.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.3687
Residual factor for significantly intense reflections	0.2069
Weighted residual factors for significantly intense reflections	0.4897
Weighted residual factors for all reflections included in the refinement	0.5748
Goodness-of-fit parameter for all reflections included in the refinement	1.363
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1566207.cif
272358	2022-02-01	cif/ Adding structures of 1566196, 1566197, 1566198, 1566199, 1566200, 1566201, 1566202, 1566203, 1566204, 1566205, 1566206, 1566207 via cif-deposit CGI script.	1566207.cif