Crystallography Open Database

Information card for entry 1545596

Preview

Coordinates	1545596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H51 O3 P
Calculated formula	C38.9645 H50.855 O3 P
SMILES	P(c1ccccc1OC1CCCCCC1)(c1ccccc1OC1CCCCCC1)c1ccccc1OC1CCCCCC1
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	10.2109 ± 0.0013 Å
b	18.659 ± 0.002 Å
c	35.308 ± 0.004 Å
α	90°
β	94.153 ± 0.002°
γ	90°
Cell volume	6709.4 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.55 K
Number of distinct elements	4
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	0.0787
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
217275 (current)	2019-07-26	cif/1 Fixing Z values and formulae	1545596.cif
196329	2017-05-06	cif/ Updating files of 1545595, 1545596 Original log message: Adding full bibliography for 1545595--1545596.cif.	1545596.cif
194368	2017-03-21	cif/ Adding structures of 1545595, 1545596 via cif-deposit CGI script.	1545596.cif