Crystallography Open Database

Information card for entry 4135339

Preview

Coordinates	4135339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H112 O Si4
Calculated formula	C116 H128 O2 Si4
Title of publication	Shape-Selective Synthesis of Pentacene Macrocycles and the Effect of Geometry on Singlet Fission.
Authors of publication	Bergman, Harrison M.; Kiel, Gavin R.; Witzke, Ryan J.; Nenon, David P.; Schwartzberg, Adam M.; Liu, Yi; Tilley, T. Don
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	47
Pages of publication	19850 - 19855
a	21.5851 ± 0.0011 Å
b	14.7231 ± 0.0008 Å
c	15.1871 ± 0.0008 Å
α	90°
β	94.212 ± 0.002°
γ	90°
Cell volume	4813.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2642
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259516 (current)	2020-12-04	cif/ Updating files of 4135339, 4135340, 4135341 Original log message: Adding full bibliography for 4135339--4135341.cif.	4135339.cif
259078	2020-11-11	cif/ Adding structures of 4135339 via cif-deposit CGI script.	4135339.cif