Crystallography Open Database

Information card for entry 4036324

Preview

Coordinates	4036324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H102 Br2 N26 O18
Calculated formula	C74 H90 Br2 N26 O18
SMILES	[Br-].[Br-].O=C1N2C34N5C(=O)N6CN7C89N(C(=O)N%10CN%11C(=O)N%12C%13%14N(CN%15C%16%17N(C(=O)N%18CN%19C(=O)N%20C%21%22N(CN%23C(=O)N(C%24%25N(C2)C(=O)N(C%23%25CCCC%24)C%20)C5)C(=O)N(C%19%21CCCC%22)CN(C%15=O)C%17%18CCCC%16)C%12)C(=O)N(C%11%14CCCC%13)CN(C7=O)C8%10CCCC9)CN1C36CCCC4.O.O.O.O.O.O.[n+]1(ccc(c2cc[n+](cc2)CC)cc1)CC
Title of publication	The Binding Interactions between Cyclohexanocucurbit[6]uril and Alkyl Viologens Give Rise to a Range of Diverse Structures in the Solid and the Solution Phases.
Authors of publication	Lin, Rui-Lian; Li, Jia-Qing; Liu, Jing-Xin; Kaifer, Angel E.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10505 - 10511
a	12.53 ± 0.01 Å
b	14.783 ± 0.012 Å
c	22.267 ± 0.018 Å
α	94.868 ± 0.009°
β	92.011 ± 0.009°
γ	104.466 ± 0.008°
Cell volume	3973 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2369
Residual factor for significantly intense reflections	0.1075
Weighted residual factors for significantly intense reflections	0.2484
Weighted residual factors for all reflections included in the refinement	0.2892
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
234548 (current)	2019-11-23	cif/ Adding structures of 4036324 via cif-deposit CGI script.	4036324.cif