Crystallography Open Database

Information card for entry 4034754

Preview

Coordinates	4034754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 O7
Calculated formula	C24 H18 O7
SMILES	Oc1cc2c(cc1O)C1C3=CC(=O)C(=O)C=C3C2C2=CC(=O)C(=O)C=C12.O1CCCC1
Title of publication	Triptycene 1,2-Quinones and Quinols: Permeable Crystalline Redox-Active Molecular Solids.
Authors of publication	Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15426 - 15437
a	18.2472 ± 0.0006 Å
b	8.4518 ± 0.0003 Å
c	12.4155 ± 0.0004 Å
α	90°
β	93.856 ± 0.002°
γ	90°
Cell volume	1910.4 ± 0.11 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.101
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
226277 (current)	2019-11-11	cif/ Adding structures of 4034754 via cif-deposit CGI script.	4034754.cif