Crystallography Open Database

Information card for entry 4036980

Preview

Coordinates	4036980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H60 Cl6 N10 O10
Calculated formula	C73 H60 Cl6 N10 O10
Title of publication	A Shape-Persistent Cryptand for Capturing Polycyclic Aromatic Hydrocarbons.
Authors of publication	Zhang, Rui-Feng; Hu, Wen-Jing; Liu, Yahu A.; Zhao, Xiao-Li; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5649 - 5654
a	14.259 ± 0.003 Å
b	18.033 ± 0.003 Å
c	20.014 ± 0.004 Å
α	65.263 ± 0.003°
β	87.57 ± 0.003°
γ	73.367 ± 0.003°
Cell volume	4460.7 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2215
Residual factor for significantly intense reflections	0.1377
Weighted residual factors for significantly intense reflections	0.3548
Weighted residual factors for all reflections included in the refinement	0.405
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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