Crystallography Open Database

Information card for entry 1552477

Preview

Coordinates	1552477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H58 O14
Calculated formula	C51 H58 O14
SMILES	c1(c2cc(c(c1)Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(Cc3c(OC)cc(Cc4c(OC)cc(C2)c(OC)c4)c(OC)c3)c(OC)c1)OCC(=O)OCC)OCC(=O)OCC
Title of publication	High compression strength single network hydrogels with pillar[5]arene junction points
Authors of publication	Xu, Xiaowen; Jerca, Florica Adriana; Van Hecke, Kristof; Jerca, Valentin Victor; Hoogenboom, Richard
Journal of publication	Materials Horizons
Year of publication	2020
Journal volume	7
Journal issue	2
Pages of publication	566 - 573
a	9.6444 ± 0.0003 Å
b	12.2441 ± 0.0003 Å
c	19.4216 ± 0.0004 Å
α	93.6475 ± 0.0017°
β	99.9526 ± 0.0019°
γ	92.348 ± 0.002°
Cell volume	2251.2 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258155 (current)	2020-10-06	cif/ Updating files of 1552477 Original log message: Adding full bibliography for 1552477.cif.	1552477.cif
249059	2020-03-05	cif/ Updating files of 1552477 Original log message: Adding full bibliography for 1552477.cif.	1552477.cif
219509	2019-10-25	cif/ Adding structures of 1552477 via cif-deposit CGI script.	1552477.cif