Crystallography Open Database

Information card for entry 4134802

Preview

Coordinates	4134802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H56 O9
Calculated formula	C68 H56 O8
SMILES	O(c1c2c3c(cc1)cc1c(c(OC)ccc1c3)Cc1c(OC)ccc3cc4c(c(OC)ccc4cc13)Cc1c(OC)ccc3cc4c(c(OC)ccc4cc13)Cc1c(OC)ccc3cc4c(c(OC)ccc4cc13)C2)C
Title of publication	Pagoda[4]arene and <i>i</i>-Pagoda[4]arene.
Authors of publication	Han, Xiao-Ni; Han, Ying; Chen, Chuan-Feng
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	11.1897 ± 0.0002 Å
b	22.9476 ± 0.0004 Å
c	11.9706 ± 0.0002 Å
α	90°
β	97.33 ± 0.002°
γ	90°
Cell volume	3048.65 ± 0.09 Å³
Cell temperature	169.99 ± 0.13 K
Ambient diffraction temperature	169.99 ± 0.13 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2279
Weighted residual factors for all reflections included in the refinement	0.2382
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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