Crystallography Open Database

Information card for entry 7233838

Preview

Coordinates	7233838.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl 3-(4-bromophenyl)-6-methoxy-1H-indene- 2-carboxylate
Formula	C19 H17 Br O3
Calculated formula	C19 H17 Br O3
SMILES	C1C(=C(c2ccc(cc12)OC)c1ccc(Br)cc1)C(=O)OCC
Title of publication	Highly emissive supramolecular assemblies based on pi-stacked polybenzofulvene hosts and a benzothiadiazole guest
Authors of publication	Andrea Cappelli; Francesca Villafiorita-Monteleone; Giorgio Grisci; Marco Paolino; Vincenzo Razzano; Giuseppe Fabio; Germano Giuliani; Alessandro Donati; Raniero Mendichi; Antonella Caterina Boccia; Mariacecilia Pasini; Chiara Botta
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	7897 - 7905
a	11.4719 ± 0.0005 Å
b	16.3375 ± 0.0005 Å
c	9.0945 ± 0.0004 Å
α	90°
β	101.461 ± 0.005°
γ	90°
Cell volume	1670.52 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1181
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	0.655
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
218268 (current)	2019-09-13	cif/ Adding structures of 7233838 via cif-deposit CGI script.	7233838.cif