Crystallography Open Database

Information card for entry 7249269

Preview

Coordinates	7249269.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1?-(octa-1,3,5,7-tetrayne-1,8-diyl)dicyclopentanol
Formula	C18 H18 O2
Calculated formula	C18 H18 O2
Title of publication	Switching from positive to negative thermal expansion in a tetrayne-diol compound
Authors of publication	Sethi, Tapaswini; Das, Dinabandhu
Journal of publication	CrystEngComm
Year of publication	2024
a	19.6202 ± 0.0013 Å
b	19.2474 ± 0.0012 Å
c	8.3912 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3168.8 ± 0.3 Å³
Cell temperature	350 ± 2 K
Ambient diffraction temperature	350 ± 2 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7249269.html