Crystallography Open Database

Information card for entry 7159971

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Coordinates	7159971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H80 N6 O11
Calculated formula	C74 H80 N6 O11
Title of publication	Rapid synthesis of hydrogen bond templated handcuff rotaxanes
Authors of publication	Barlow, Sean Richard; Tomkinson, David; Halcovitch, Nathan Ross; Evans, Nicholas Henley
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	27.7031 ± 0.0018 Å
b	13.0253 ± 0.001 Å
c	9.5007 ± 0.0005 Å
α	90°
β	93.854 ± 0.006°
γ	90°
Cell volume	3420.5 ± 0.4 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.13
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.3054
Weighted residual factors for all reflections included in the refinement	0.3275
Goodness-of-fit parameter for all reflections included in the refinement	1.22
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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