Crystallography Open Database

Information card for entry 1547870

Preview

Coordinates	1547870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H104 O12
Calculated formula	C80 H104 O12
SMILES	O1Cc2c(OCCCC)ccc3c2ccc(OCCCC)c3COCc2c3ccc(OCCCC)c(COCc4c(OCCCC)ccc5c4ccc(OCCCC)c5COCc4c5ccc(OCCCC)c(C1)c5ccc4OCCCC)c3ccc2OCCCC
Title of publication	Effects of side chains of oxatub[4]arene on its conformational interconversion, molecular recognition and macroscopic self-assembly
Authors of publication	Yang, Liu-Pan; Jia, Fei; Pan, Fangfang; Pan, Zhi-Sheng; Rissanen, Kari; Jiang, Wei
Journal of publication	Chemical Communications
Year of publication	2017
Journal volume	53
Journal issue	93
Pages of publication	12572 - 12575
a	18.8502 ± 0.0005 Å
b	9.25277 ± 0.00017 Å
c	20.4322 ± 0.0005 Å
α	90°
β	106.169 ± 0.003°
γ	90°
Cell volume	3422.75 ± 0.15 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1547870.cif
202581	2017-11-04	cif/ Adding structures of 1547870 via cif-deposit CGI script.	1547870.cif