Crystallography Open Database

Information card for entry 1555463

Preview

Structure parameters

Formula	C58 H52 O
Calculated formula	C58 H52 O
SMILES	C(=C(\c1c(ccc(c1)c1ccc(C)cc1)c1ccc(cc1)C)c1ccccc1)(\c1c(c2ccc(C)cc2)ccc(c1)c1ccc(cc1)C)c1ccccc1.O1CCCC1
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	30.72 ± 0.003 Å
b	17.174 ± 0.0011 Å
c	16.373 ± 0.0012 Å
α	90°
β	97.824 ± 0.003°
γ	90°
Cell volume	8557.7 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1893
Residual factor for significantly intense reflections	0.1061
Weighted residual factors for significantly intense reflections	0.2099
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555463.cif
238725	2019-11-24	cif/ Adding structures of 1555463 via cif-deposit CGI script.	1555463.cif