Crystallography Open Database

Information card for entry 1555462

Preview

Coordinates	1555462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 O0.5
Calculated formula	C52 H40 O0.5
SMILES	O1CCCC1.C(=C(\c1c(ccc(c1)c1ccccc1)c1ccccc1)c1ccccc1)(\c1c(ccc(c2ccccc2)c1)c1ccccc1)c1ccccc1
Title of publication	High Fluorescence Efficiencies and Large Stokes Shifts of Folded Fluorophores Consisting of a Pair of Alkenyl-Tethered, π-Stacked Oligo-p-phenylenes.
Authors of publication	He, Bairong; Nie, Han; Chen, Long; Lou, Xiaoding; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6174 - 6177
a	10.11 ± 0.002 Å
b	10.19 ± 0.002 Å
c	36.97 ± 0.007 Å
α	91.2 ± 0.03°
β	94.1 ± 0.03°
γ	95.6 ± 0.03°
Cell volume	3779.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2558
Residual factor for significantly intense reflections	0.1127
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.341
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1555462.cif
238723	2019-11-24	cif/ Adding structures of 1555462 via cif-deposit CGI script.	1555462.cif