Crystallography Open Database

Information card for entry 4133265

Preview

Coordinates	4133265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H71 N3 O11
Calculated formula	C69 H69 N3 O11
Title of publication	Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding.
Authors of publication	Yao, Huan; Ke, Hua; Zhang, Xiaobin; Pan, San-Jiang; Li, Ming-Shuang; Yang, Liu-Pan; Schreckenbach, Georg; Jiang, Wei
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	41
Pages of publication	13466 - 13477
a	13.286 ± 0.003 Å
b	20.911 ± 0.004 Å
c	12.852 ± 0.003 Å
α	90°
β	75.33 ± 0.03°
γ	90°
Cell volume	3454.2 ± 1.4 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148.15 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2269
Weighted residual factors for all reflections included in the refinement	0.2327
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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