Crystallography Open Database

Information card for entry 4036979

Preview

Coordinates	4036979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H62 N10 O10
Calculated formula	C82 H62 N10 O10
SMILES	O1c2nc3nc(Oc4ccc(c5nc6nc(n5)c5ccc(Oc7nc8nc(Oc9ccc(c%10nc(nc(n%10)c%10ccc(OCCOCCOCCOCCOCCOc%11ccc6cc%11)cc%10)c6ccc1cc6)cc9)ccc8cc7)cc5)cc4)ccc3cc2.c12ccccc1c1ccccc1cc2
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	14.2186 ± 0.0009 Å
b	18.7376 ± 0.0012 Å
c	19.3927 ± 0.0012 Å
α	104.395 ± 0.002°
β	91.811 ± 0.002°
γ	92.565 ± 0.002°
Cell volume	4994.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1846
Residual factor for significantly intense reflections	0.1137
Weighted residual factors for significantly intense reflections	0.3174
Weighted residual factors for all reflections included in the refinement	0.3533
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235506 (current)	2019-11-23	cif/ Adding structures of 4036979 via cif-deposit CGI script.	4036979.cif