Crystallography Open Database

Information card for entry 1565846

Preview

Coordinates	1565846.cif
Original IUCr paper	HTML

Structure parameters

Formula	C54 H58 Cl3 O11 Rb
Calculated formula	C54 H58 Cl3 O11 Rb
SMILES	[Rb]1234([OH]c5c6cccc5Cc5c(O)c(ccc5)Cc5c([O-])c(ccc5)Cc5c(O)c(ccc5)Cc5c7[O]1CC[O]2CC[O]3CCOCCOCC[O]4c1c(cccc1C6)Cc7ccc5)[OH]C.C(Cl)(Cl)Cl
Title of publication	Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)
Authors of publication	Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	1
Pages of publication	43 - 48
a	13.44 ± 0.0003 Å
b	14.3933 ± 0.0003 Å
c	14.8036 ± 0.0003 Å
α	84.073 ± 0.001°
β	76.728 ± 0.001°
γ	62.777 ± 0.001°
Cell volume	2478.47 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0688
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
271673 (current)	2022-01-01	cif/ Adding structures of 1565846, 1565847, 1565848 via cif-deposit CGI script.	1565846.cif