Crystallography Open Database

Information card for entry 1549874

Preview

Coordinates	1549874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
SMILES	O1C(=NCC1)C12C3C4C1C1C2C3C41C(=O)OC
Title of publication	Poly(2-oxazoline)s with pendant cubane groups
Authors of publication	Glassner, Mathias; Verbraeken, Bart; Jerca, Valentin Victor; Van Hecke, Kristof; Tsanaktsidis, John; Hoogenboom, Richard
Journal of publication	Polymer Chemistry
Year of publication	2018
Journal volume	9
Journal issue	39
Pages of publication	4840
a	5.8314 ± 0.0004 Å
b	9.95 ± 0.0006 Å
c	10.2599 ± 0.0006 Å
α	71.126 ± 0.006°
β	76.243 ± 0.006°
γ	77.203 ± 0.006°
Cell volume	540.33 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.2046
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230960 (current)	2019-11-17	cif/ Updating files of 1549874, 1549875, 1549876 Original log message: Adding full bibliography for 1549874--1549876.cif.	1549874.cif
210385	2018-09-04	cif/ Adding structures of 1549874, 1549875, 1549876 via cif-deposit CGI script.	1549874.cif