Crystallography Open Database

Information card for entry 4135335

Preview

Coordinates	4135335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H82 Cl8 N4 O17
Calculated formula	C55 H82 Cl8 N4 O17
SMILES	ClCCl.ClCCl.O(c1cc2Cc3c4OCC(=O)NCC[NH2+]CC[NH2+]CCNC(=O)COc(c(Cc5c(OC)cc(Cc6c(OC)cc(Cc7c(OC)cc(Cc1cc2OC)c(OC)c7)c(OC)c6)c(OC)c5)c4)c3)C.[Cl-].[Cl-].[Cl-].[OH3+].O.[Cl-].O.O.[OH3+]
Title of publication	Acid/Base-Tunable Unimolecular Chirality Switching of a Pillar[5]azacrown <i>Pseudo</i>[1]Catenane.
Authors of publication	Liang, Haozhong; Hua, Bin; Xu, Fan; Gan, Li-She; Shao, Li; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	46
Pages of publication	19772 - 19778
a	11.1358 ± 0.0019 Å
b	11.707 ± 0.0019 Å
c	27.45 ± 0.005 Å
α	80.177 ± 0.005°
β	82.927 ± 0.006°
γ	70.428 ± 0.005°
Cell volume	3314 ± 1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.1333
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2486
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
259515 (current)	2020-12-04	cif/ Updating files of 4135334, 4135335, 4135336, 4135337, 4135338 Original log message: Adding full bibliography for 4135334--4135338.cif.	4135335.cif
259021	2020-11-07	cif/ Adding structures of 4135335 via cif-deposit CGI script.	4135335.cif