Crystallography Open Database

Information card for entry 4117876

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Structure parameters

Formula	C34 H22 O4
Calculated formula	C34 H22 O4
Title of publication	Polycyclic Aromatic Triptycenes: Oxygen Substitution Cyclization Strategies
Authors of publication	Brett VanVeller; Derek J. Schipper; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7282 - 7285
a	16.4875 ± 0.0005 Å
b	16.8851 ± 0.0005 Å
c	17.0029 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4733.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.2573
Weighted residual factors for all reflections included in the refinement	0.2715
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117876.cif
178949	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117876.cif
75002	2013-03-05	cif/ Adding structures of 4117876 via cif-deposit CGI script.	4117876.cif