Crystallography Open Database

Information card for entry 1516832

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Structure parameters

Formula	C36 H30 O6
Calculated formula	C36 H30 O6
Title of publication	Synthesis and optical properties of dioxolane-functionalized hexacenes and heptacenes.
Authors of publication	Bruzek, Matthew J.; Anthony, John E.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3608 - 3610
a	11.7263 ± 0.0002 Å
b	13.0863 ± 0.0002 Å
c	19.3723 ± 0.0003 Å
α	85.925 ± 0.001°
β	79.517 ± 0.001°
γ	76.411 ± 0.001°
Cell volume	2840.06 ± 0.08 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516832.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516832.cif
119013	2014-07-05	cif/ Adding structures of 1516832 via cif-deposit CGI script.	1516832.cif