Crystallography Open Database

Information card for entry 1575958

Preview

Coordinates	1575958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122.3 H167.2 N10 O37.3
Calculated formula	C115 H138 N10 O30
Title of publication	Design and synthesis of macrocycles with tuneable diameters and helical foldamers with customizable peripheral side chains.
Authors of publication	Farooq, Saquib; Crochet, Aurelien; Kilbinger, Andreas F. M.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	43
Pages of publication	20570 - 20579
a	28.0174 ± 0.0005 Å
b	27.1277 ± 0.0007 Å
c	33.8432 ± 0.0006 Å
α	90°
β	94.1706 ± 0.0017°
γ	90°
Cell volume	25654.3 ± 0.9 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.181
Residual factor for significantly intense reflections	0.14
Weighted residual factors for significantly intense reflections	0.3976
Weighted residual factors for all reflections included in the refinement	0.4299
Goodness-of-fit parameter for all reflections included in the refinement	1.608
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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