Crystallography Open Database

Information card for entry 4034205

Preview

Coordinates	4034205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H98 Cl2.5 I4 N14.5 O26
Calculated formula	C92 H98 Cl2.5 I4 N14.5 O26
SMILES	Ic1c(Oc2nc3Oc4cc(cc(Oc5nc(nc(Oc6cc(cc(Oc(n2)n3)c6O)C(=O)OC)n5)Oc2c(I)cccc2)c4O)C(=O)OC)cccc1.c12nc(nc(Oc3cc(cc(Oc4nc(nc(Oc5cc(cc(O1)c5O)C(=O)OC)n4)Oc1c(I)cccc1)c3O)C(=O)OC)n2)Oc1c(I)cccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O1CCOCC1.[Cl-].[Cl-].[Cl-]
Title of publication	Anion Transporters Based on Noncovalent Balance including Anion-π, Hydrogen, and Halogen Bonding.
Authors of publication	Huang, Wen-Long; Wang, Xu-Dong; Li, Sen; Zhang, Rui; Ao, Yu-Fei; Tang, Jun; Wang, Qi-Qiang; Wang, De-Xian
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	8859 - 8869
a	15.6454 ± 0.0003 Å
b	15.8125 ± 0.0003 Å
c	23.8504 ± 0.0005 Å
α	106.007 ± 0.002°
β	108.73 ± 0.002°
γ	92.977 ± 0.002°
Cell volume	5306.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.2013
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222748 (current)	2019-11-04	cif/ Adding structures of 4034205 via cif-deposit CGI script.	4034205.cif