Crystallography Open Database

Information card for entry 4132112

Preview

Coordinates	4132112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Cl2 N6 O2
Calculated formula	C34 H32 Cl2 N6 O2
SMILES	[Cl-].c12c3/C=N/NC(=O)CCCCC(=O)NN=Cc4c5c(ccc4)c[n+](cc5)Cc4ccc(C[n+](cc1ccc3)cc2)cc4.[Cl-]
Title of publication	Controllable Self-Assembly of Macrocycles in Water for Isolating Aromatic Hydrocarbon Isomers.
Authors of publication	Wu, Guangcheng; Wang, Cai-Yun; Jiao, Tianyu; Zhu, Huangtianzhi; Huang, Feihe; Li, Hao
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	18
Pages of publication	5955 - 5961
a	44.7259 ± 0.0013 Å
b	26.8344 ± 0.0009 Å
c	13.927 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	16715.1 ± 0.9 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1465
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2626
Weighted residual factors for all reflections included in the refinement	0.3074
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4132112.cif
242155	2019-11-26	cif/ Adding structures of 4132112 via cif-deposit CGI script.	4132112.cif