Crystallography Open Database

Information card for entry 4119348

4119347 << 4119348 >> 4119349

Preview

Coordinates	4119348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 O4
Calculated formula	C24 H16 O4
SMILES	C1#Cc2c(COC(=O)c3c(C(=O)OCc4c1cccc4)cccc3)cccc2
Title of publication	Twisted Tethered Tolanes: Unanticipated Long-Lived Phosphorescence at 77 K
Authors of publication	Sebastian Menning; Maximilian Krämer; Benjamin A. Coombs; Frank Rominger; Andrew Beeby; Andreas Dreuw; Uwe H. F. Bunz
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	2160 - 2163
a	11.919 ± 0.003 Å
b	12.417 ± 0.003 Å
c	14.246 ± 0.004 Å
α	65.888 ± 0.005°
β	68.574 ± 0.005°
γ	80.752 ± 0.005°
Cell volume	1791.3 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1056
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2455
Weighted residual factors for all reflections included in the refinement	0.2626
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178964 (current)	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 4/11/93.	4119348.cif
103487	2014-03-04	cif/ Adding structures of 4119348 via cif-deposit CGI script.	4119348.cif