Crystallography Open Database

Information card for entry 1564615

Preview

Coordinates	1564615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 O6
Calculated formula	C9 H12 O6
SMILES	O1[C@H]2[C@H](OC(=O)OC2)[C@H]2OC(O[C@@H]12)(C)C
Title of publication	Sustainable synthesis of CO2-derived polycarbonates from d-xylose
Authors of publication	Tran, David K.; Rashad, Ahmed Z.; Darensbourg, Donald J.; Wooley, Karen L.
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	37
Pages of publication	5271 - 5278
a	5.9247 ± 0.0002 Å
b	10.1052 ± 0.0004 Å
c	16.3411 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	978.35 ± 0.06 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0224
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269790 (current)	2021-10-06	cif/ Updating files of 1564615 Original log message: Adding full bibliography for 1564615.cif.	1564615.cif
269096	2021-09-11	cif/ Adding structures of 1564615 via cif-deposit CGI script.	1564615.cif