Crystallography Open Database

Information card for entry 7111683

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Structure parameters

Formula	C92 H116 O8
Calculated formula	C92 H116 O8
Title of publication	Antiaromatic twinned triphenylene discotics showing nematic phases and 2-dimensional π-overlap in the solid state
Authors of publication	Zhang, Liang; Gopee, Hemant; Hughes, David L.; Cammidge, Andrew N.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	24
Pages of publication	4255 - 4257
a	8.8608 ± 0.0006 Å
b	27.2688 ± 0.0016 Å
c	16.3205 ± 0.0012 Å
α	90°
β	95.592 ± 0.002°
γ	90°
Cell volume	3924.6 ± 0.5 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111683.cif
180230	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111683.cif
96733	2014-01-29	cif/ Adding structures of 7111683 via cif-deposit CGI script.	7111683.cif