Crystallography Open Database

Information card for entry 7241885

Preview

Coordinates	7241885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 O5
Calculated formula	C9 H12 O5
SMILES	C(c1ccc(C2OCC(CO2)O)o1)O
Title of publication	HMF‒glycerol acetals as additives for the debonding of polyurethane adhesives
Authors of publication	Kirchhecker, Sarah; Dell'Acqua, Andrea; Angenvoort, Astrid; Spannenberg, Anke; Ito, Kenji; Tin, Sergey; Taden, Andreas; de Vries, Johannes G.
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	957 - 965
a	10.7742 ± 0.0005 Å
b	7.035 ± 0.0003 Å
c	12.0329 ± 0.0006 Å
α	90°
β	101.619 ± 0.0017°
γ	90°
Cell volume	893.36 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
261717 (current)	2021-02-05	cif/ Updating files of 7241885 Original log message: Adding full bibliography for 7241885.cif.	7241885.cif
259888	2020-12-15	cif/ Adding structures of 7241885 via cif-deposit CGI script.	7241885.cif