Crystallography Open Database

Information card for entry 4037482

Preview

Coordinates	4037482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H52 Cl2 N2 O3
Calculated formula	C62 H46 Cl2 N2 O3
SMILES	C(=C(c1ccccc1)c1ccc(cc1)[n+]1ccc(cc1)c1cc[n+](cc1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cl-].O.O.[Cl-]
Title of publication	Cucurbit[10]uril-Based [2]Rotaxane: Preparation and Supramolecular Assembly-Induced Fluorescence Enhancement.
Authors of publication	Yu, Yang; Li, Yawen; Wang, Xiaoqing; Nian, Hao; Wang, Le; Li, Jie; Zhao, Yanxia; Yang, Xiran; Liu, Simin; Cao, Liping
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	11
Pages of publication	5590 - 5596
a	54.96 ± 0.02 Å
b	9.068 ± 0.003 Å
c	12.209 ± 0.004 Å
α	90°
β	101.194 ± 0.009°
γ	90°
Cell volume	5969 ± 4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1345
Residual factor for significantly intense reflections	0.1022
Weighted residual factors for significantly intense reflections	0.2185
Weighted residual factors for all reflections included in the refinement	0.2298
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
236226 (current)	2019-11-24	cif/ Adding structures of 4037482 via cif-deposit CGI script.	4037482.cif