Crystallography Open Database

Information card for entry 7135677

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Coordinates	7135677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 N6 O8 S2
Calculated formula	C22 H34 N6 O8 S2
Title of publication	Squaratides: A tunable platform for anion binding in peptide inspired macrocycles
Authors of publication	Elmes, Robert B. P.; Tong, Hua; Mohammed, Farhad Ali; Hawes, Chris Samuel; Bhattacharya, Shayon; Thompson, Damien; Jolliffe, Katrina A.
Journal of publication	Chemical Communications
Year of publication	2026
a	8.8611 ± 0.0003 Å
b	10.5198 ± 0.0004 Å
c	15.0198 ± 0.0005 Å
α	90°
β	103.077 ± 0.001°
γ	90°
Cell volume	1363.79 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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