Crystallography Open Database

Information card for entry 7240659

Preview

Coordinates	7240659.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-Spirodiol (CHCl3)
Chemical name	3-trans
Formula	C20 H34 O6
Calculated formula	C20 H34 O6
Title of publication	Rigid biobased polycarbonates with good processability based on a spirocyclic diol derived from citric acid
Authors of publication	Bonjour, Olivier; Liblikas, Ilme; Pehk, Tõnis; Khai-Nghi, Truong; Rissanen, Kari; Vares, Lauri; Jannasch, Patric
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	12
Pages of publication	3940 - 3951
a	7.8705 ± 0.0005 Å
b	10.1489 ± 0.0007 Å
c	23.9418 ± 0.0013 Å
α	90°
β	93.881 ± 0.002°
γ	90°
Cell volume	1908 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1292
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.2398
Weighted residual factors for all reflections included in the refinement	0.2549
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257623 (current)	2020-10-06	cif/ Updating files of 7240659 Original log message: Adding full bibliography for 7240659.cif.	7240659.cif
253926	2020-07-06	cif/ Updating files of 7240659 Original log message: Adding full bibliography for 7240659.cif.	7240659.cif
252971	2020-06-06	cif/ Adding structures of 7240659 via cif-deposit CGI script.	7240659.cif