Crystallography Open Database

Information card for entry 1577211

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Coordinates	1577211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H63 F6 N3 O11
Calculated formula	C61 H63 F6 N3 O11
Title of publication	Manipulating excited-state dynamics through macrocycle positioning in a rotaxane for sensitive and discriminative methanol sensing
Authors of publication	Wang, Yu; Ma, Yalei; Wen, Ruijuan; Li, Jing; Liu, Taihong; Ding, Liping; Miao, Rong; Fang, Yu
Journal of publication	Chemical Science
Year of publication	2026
a	53.1545 ± 0.0016 Å
b	12.9581 ± 0.0004 Å
c	16.6244 ± 0.0004 Å
α	90°
β	101.771 ± 0.003°
γ	90°
Cell volume	11209.8 ± 0.6 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.2099
Weighted residual factors for all reflections included in the refinement	0.2641
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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