Crystallography Open Database

Information card for entry 1545595

Preview

Coordinates	1545595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H51 O3 P
Calculated formula	C39 H50.988 O3 P
SMILES	P(c1ccccc1OCC1CCCCC1)(c1ccccc1OCC1CCCCC1)c1ccccc1OCC1CCCCC1
Title of publication	Direct heteroarylation polymerization: guidelines for defect-free conjugated polymers
Authors of publication	Bura, Thomas; Beaupré, Serge; Légaré, Marc-André; Quinn, Jesse; Rochette, Etienne; Blaskovits, J. Terence; Fontaine, Frédéric-Georges; Pron, Agnieszka; Li, Yuning; Leclerc, Mario
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	5
Pages of publication	3913
a	10.8957 ± 0.0014 Å
b	13.0496 ± 0.0016 Å
c	13.9607 ± 0.0017 Å
α	101.403 ± 0.002°
β	109.481 ± 0.002°
γ	104.921 ± 0.002°
Cell volume	1718.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.75 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	0.0761
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
196329 (current)	2017-05-06	cif/ Updating files of 1545595, 1545596 Original log message: Adding full bibliography for 1545595--1545596.cif.	1545595.cif
194368	2017-03-21	cif/ Adding structures of 1545595, 1545596 via cif-deposit CGI script.	1545595.cif