Crystallography Open Database

Information card for entry 4119347

4119346 << 4119347 >> 4119348

Preview

Coordinates	4119347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 O4
Calculated formula	C24 H16 O4
SMILES	C1#Cc2c(COC(=O)c3cc(C(=O)OCc4c1cccc4)ccc3)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	17.8867 ± 0.0014 Å
b	13.1372 ± 0.0011 Å
c	7.7251 ± 0.0006 Å
α	90°
β	90.981 ± 0.002°
γ	90°
Cell volume	1815 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.0751
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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.	4119347.cif
103486	2014-03-04	cif/ Adding structures of 4119347 via cif-deposit CGI script.	4119347.cif