Crystallography Open Database

Information card for entry 1514891

Preview

Coordinates	1514891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H56 Cl2
Calculated formula	C52 H56 Cl2
SMILES	CC(c1ccc(cc1)c1cc(Cl)cc(c1c1c(cc(cc1c1ccc(cc1)C(C)(C)C)Cl)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C
Title of publication	π-Congested poly(paraphenylene) from 2,2′,6,6′-tetraphenyl-1,1′-biphenyl units: synthesis and structural characterization
Authors of publication	Schlütter, Florian; Nishiuchi, Tomohiko; Enkelmann, Volker; Müllen, Klaus
Journal of publication	Polymer Chemistry
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	2963
a	13.8723 ± 0.0004 Å
b	17.3314 ± 0.0003 Å
c	37.589 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	9037.4 ± 0.3 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	3
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for all reflections	0.1617
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.0121
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514891.cif
110396	2014-04-18	cif/ Adding structures of 1514888, 1514889, 1514890, 1514891 via cif-deposit CGI script.	1514891.cif