Crystallography Open Database

Information card for entry 4123270

Preview

Coordinates	4123270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 O Si
Calculated formula	C40 H38 O Si
SMILES	C(#C[Si](C(C)C)(C(C)C)C(C)C)c1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)c1ccc(cc1)C=O
Title of publication	Pentacene Appended to a TEMPO Stable Free Radical: The Effect of Magnetic Exchange Coupling on Photoexcited Pentacene.
Authors of publication	Chernick, Erin T.; Casillas, Rubén; Zirzlmeier, Johannes; Gardner, Daniel M.; Gruber, Marco; Kropp, Henning; Meyer, Karsten; Wasielewski, Michael R.; Guldi, Dirk M.; Tykwinski, Rik R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	857 - 863
a	17.1956 ± 0.0006 Å
b	9.3276 ± 0.0004 Å
c	20.0103 ± 0.0008 Å
α	90°
β	90.755 ± 0.003°
γ	90°
Cell volume	3209.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123270.cif
130632	2015-02-04	cif/ Updating files of 4123270, 4123271 Original log message: Adding full bibliography for 4123270--4123271.cif.	4123270.cif
129849	2015-01-17	cif/ Adding structures of 4123270 via cif-deposit CGI script.	4123270.cif