Crystallography Open Database

Information card for entry 7130171

Preview

Coordinates	7130171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H164 N2 O22
Calculated formula	C122 H160 N2 O20
Title of publication	Neutral Isocyanide-Templated Assembly of Pillar[5]arene [2] and [3]Pseudorotaxanes
Authors of publication	Khamphaijun, Korawit; Namnouad, Phitawat; Docker, Andrew; Ruengsuk, Araya; Tantirungrotechai, Jonggol; Díaz-Torres, Raúl; Harding, David J.; Bunchuay, Thanthapatra
Journal of publication	Chemical Communications
Year of publication	2022
a	13.0231 ± 0.0001 Å
b	14.5127 ± 0.0001 Å
c	15.2425 ± 0.0001 Å
α	89.096 ± 0.001°
β	86.187 ± 0.001°
γ	83.07 ± 0.001°
Cell volume	2853.37 ± 0.04 Å³
Cell temperature	149.9 ± 0.2 K
Ambient diffraction temperature	149.9 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275720 (current)	2022-06-02	cif/ Adding structures of 7130167, 7130168, 7130169, 7130170, 7130171 via cif-deposit CGI script.	7130171.cif