Crystallography Open Database

Information card for entry 7217198

Preview

Coordinates	7217198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 O
Calculated formula	C20 H12 O
SMILES	c1(c2ccc3cccc4ccc(cc1)c2c34)C(=O)C#CC
Title of publication	A new class of pyrenyl solid-state emitters:1-pyrenyl ynones. Synthesis via the Friedel-Crafts route, molecular and electronic structure and photophysical properties
Authors of publication	Zakrzewski, Janusz; Flamholc, Rafał; Plażuk, Damian; Metivier, Remi; Nakatani, Keitaro; Makal, Anna Maria; Wozniak, Krzysztof
Journal of publication	RSC Advances
Year of publication	2014
a	6.9872 ± 0.0002 Å
b	22.0728 ± 0.0008 Å
c	8.3974 ± 0.0003 Å
α	90°
β	97.838 ± 0.002°
γ	90°
Cell volume	1283.01 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
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	0.0666
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180502 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71.	7217198.cif
120734	2014-07-24	cif/ Adding structures of 7217198 via cif-deposit CGI script.	7217198.cif