Crystallography Open Database

Information card for entry 1507106

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Structure parameters

Formula	C48 H54 O4 Si2
Calculated formula	C48 H54 O4 Si2
SMILES	[Si](C#Cc1c2cc3cc4OC=COc4cc3cc2c(c2cc3cc4OC=COc4cc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Robust, soluble pentacene ethers.
Authors of publication	Payne, Marcia M.; Delcamp, Jared H.; Parkin, Sean R.; Anthony, John E.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	10
Pages of publication	1609 - 1612
a	9.555 ± 0.0002 Å
b	9.909 ± 0.0003 Å
c	11.76 ± 0.0004 Å
α	73.458 ± 0.0012°
β	83.933 ± 0.0012°
γ	73.332 ± 0.0012°
Cell volume	1022.16 ± 0.05 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507106.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.	1507106.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507106.cif
51681	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507105, 1507106, 1507107 via cif-deposit CGI script.	1507106.cif