Crystallography Open Database

Information card for entry 1547902

Preview

Coordinates	1547902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 O2 P2
Calculated formula	C46 H48 O2 P2
SMILES	P(=O)(c1ccccc1)(C#Cc1c(cc(C#CP(=O)(c2ccccc2)c2ccccc2)c(c1)CCCCCC)CCCCCC)c1ccccc1
Title of publication	Poly(p-phenylenediethynylene phosphine)s and Related π-Conjugated Phosphine‒Diyne Polymers: Synthesis, Characterization and Photophysical Properties
Authors of publication	Rawe, Benjamin W.; Scott, Michael R.; Brown, Christopher M.; MacKenzie, Harvey K.; Gates, Derek P.
Journal of publication	Macromolecules
Year of publication	2017
Journal volume	50
Journal issue	22
Pages of publication	8916
a	5.975 ± 0.002 Å
b	9.973 ± 0.005 Å
c	16.775 ± 0.007 Å
α	89.621 ± 0.014°
β	81.3 ± 0.01°
γ	76.862 ± 0.011°
Cell volume	961.8 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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	0.0705
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
203993 (current)	2017-12-05	cif/ Updating files of 1547902, 1547903, 1547904 Original log message: Adding full bibliography for 1547902--1547904.cif.	1547902.cif
202930	2017-11-08	cif/ Adding structures of 1547902, 1547903 via cif-deposit CGI script.	1547902.cif