Crystallography Open Database

Information card for entry 1565114

Preview

Coordinates	1565114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H71 N2 O2
Calculated formula	C74 H71 N2 O2
SMILES	O(c1c(C#Cc2ccc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc(OC[C@H](CC)CCCC)c(c1)C#Cc1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C[C@@H](CCCC)CC.O(c1c(C#Cc2ccc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc(OC[C@@H](CC)CCCC)c(c1)C#Cc1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C[C@H](CCCC)CC
Title of publication	Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(<i>p</i>-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory.
Authors of publication	Usta, Hakan; Cosut, Bunyemin; Alkan, Fahri
Journal of publication	The journal of physical chemistry. B
Year of publication	2021
Journal volume	125
Journal issue	42
Pages of publication	11717 - 11731
a	10.1344 ± 0.0015 Å
b	11.872 ± 0.0018 Å
c	24.645 ± 0.003 Å
α	89.272 ± 0.004°
β	83.728 ± 0.004°
γ	78.417 ± 0.004°
Cell volume	2887.3 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1673
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1686
Weighted residual factors for all reflections included in the refinement	0.2087
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
270285 (current)	2021-11-04	cif/ Adding structures of 1565114 via cif-deposit CGI script.	1565114.cif