Crystallography Open Database

Information card for entry 7710948

Preview

Coordinates	7710948.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,5,9-cyclododecatrien-1-ylmethanol
Formula	C13 H20 O
Calculated formula	C13 H20 O
SMILES	C1(/C=C/C/C=C\CC/C=C/CC1)CO
Title of publication	Synthesis and antibacterial activity study of ruthenium-based metallodrugs with membrane-disruptive mechanism against Staphylococcus aureus
Authors of publication	Chen, Yushou; Liu, Lianghong; Wang, xuerong; Liao, Zhouyuji; Wang, Runbin; Xiong, Yan-Shi; Chen, Jianxin; jiang, guijuan; Wang, Jintao; Liao, Xiangwen
Journal of publication	Dalton Transactions
Year of publication	2022
a	28.706 ± 0.005 Å
b	5.1381 ± 0.0006 Å
c	16.688 ± 0.003 Å
α	90°
β	105.523 ± 0.007°
γ	90°
Cell volume	2371.6 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.2121
Residual factor for significantly intense reflections	0.1238
Weighted residual factors for significantly intense reflections	0.3602
Weighted residual factors for all reflections included in the refinement	0.4129
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
277226 (current)	2022-08-13	cif/ Adding structures of 7710948 via cif-deposit CGI script.	7710948.cif