Crystallography Open Database

Information card for entry 1545522

Preview

Coordinates	1545522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H33 N2 O6.5
Calculated formula	C25 H33 N2 O6.5
SMILES	O=C(NCCC)c1ccc2OC3Oc4c(C3(O)c2c1)cc(cc4)C(=O)NCCC.OCC.OCC
Title of publication	Synthesis and characterization of semiaromatic polyamides comprising benzofurobenzofuran repeating units
Authors of publication	Cretenoud, Julien; Özen, Bilal; Schmaltz, Thomas; Görl, Daniel; Fabrizio, Alberto; Corminboeuf, Clémence; Fadaei Tirani, Farzaneh; Scopelliti, Rosario; Frauenrath, Holger
Journal of publication	Polym. Chem.
Year of publication	2017
Journal volume	8
Journal issue	14
Pages of publication	2197
a	10.191 ± 0.0003 Å
b	13.7072 ± 0.0003 Å
c	19.0724 ± 0.0005 Å
α	90.789 ± 0.002°
β	103.313 ± 0.003°
γ	109.953 ± 0.002°
Cell volume	2424.55 ± 0.12 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 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	0.0496
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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	1545522.cif
195191	2017-04-05	cif/ Updating files of 1545521, 1545522 Original log message: Adding full bibliography for 1545521--1545522.cif.	1545522.cif
194086	2017-03-08	cif/ Adding structures of 1545521, 1545522 via cif-deposit CGI script.	1545522.cif