Crystallography Open Database

Information card for entry 7129195

Preview

Coordinates	7129195.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	macro1
Formula	C103 H148 F6 N7 O25 P
Calculated formula	C103 H148 F6 N7 O25 P
Title of publication	Stable pseudo[3]rotaxanes with strong positive binding cooperativity based on shape-persistent aromatic oligoamide macrocycles.
Authors of publication	Sobiech, Thomas A.; Zhong, Yulong; Sánchez B, Laura S; Kauffmann, Brice; McGrath, Jillian K.; Scalzo, Christina; Miller, Daniel P.; Huc, Ivan; Zurek, Eva; Ferrand, Yann; Gong, Bing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	88
Pages of publication	11645 - 11648
a	15.5642 ± 0.0002 Å
b	21.6386 ± 0.0003 Å
c	30.8946 ± 0.0003 Å
α	90°
β	90.903 ± 0.001°
γ	90°
Cell volume	10403.6 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
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	0.1575
Residual factor for significantly intense reflections	0.1334
Weighted residual factors for significantly intense reflections	0.4125
Weighted residual factors for all reflections included in the refinement	0.4392
Goodness-of-fit parameter for all reflections included in the refinement	1.917
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
270301 (current)	2021-11-04	cif/ Adding structures of 7129195 via cif-deposit CGI script.	7129195.cif