Crystallography Open Database

Information card for entry 1553970

Preview

Coordinates	1553970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H100 N4 Na4 O46
Calculated formula	C64 H84 N4 Na4 O46
SMILES	[Na]1(OC(=O)COc2cc(c(OCC(=O)[O-])cc2)c2cc(OCC(O[Na]([OH2][Na](OC(=O)COc3cc(c4cc(OCC(O[Na]([OH2]1)([OH2])([OH2])[OH2])=O)ccc4OCC(=O)[O-])c(OCC(=O)[O-])cc3)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])=O)ccc2OCC(=O)[O-])([OH2])([OH2])[OH2].[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.O.O.O.O.O.O.O.O
Title of publication	Ion-pair electrostatic attraction-enhanced donor‒acceptor interactions between the prototypic 1,4-dialkoxybenzene-viologen binding mode in water
Authors of publication	Zhang, Yao; Yu, Shang-Bo; Yang, Bo; Wang, Hui; Zhang, Dan-Wei; Li, Zhan-Ting
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	6
Pages of publication	1039
a	29.1539 ± 0.0005 Å
b	14.0671 ± 0.0003 Å
c	24.2333 ± 0.0007 Å
α	90°
β	126.156 ± 0.001°
γ	90°
Cell volume	8024.4 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1207
Residual factor for significantly intense reflections	0.1053
Weighted residual factors for significantly intense reflections	0.2954
Weighted residual factors for all reflections included in the refinement	0.3094
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236220 (current)	2019-11-24	cif/ Adding structures of 1553970 via cif-deposit CGI script.	1553970.cif