Crystallography Open Database

Information card for entry 4115702

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Structure parameters

Common name	Compound 2
Formula	C44 H54 Si2
Calculated formula	C44 H54 Si2
Title of publication	Functionalized Pentacene: Improved Electronic Properties from Control of Solid-State Order
Authors of publication	John E. Anthony; James S. Brooks; David L. Eaton; Sean R. Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9482 - 9483
a	28.222 ± 0.003 Å
b	18.904 ± 0.002 Å
c	14.555 ± 0.002 Å
α	90°
β	92.713 ± 0.01°
γ	90°
Cell volume	7756.5 ± 1.6 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
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.	4115702.cif
178928	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 4/11/57.	4115702.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115702.cif
69424	2012-12-14	cif/ Adding structures of 4115702 via cif-deposit CGI script.	4115702.cif