Crystallography Open Database

Information card for entry 1543731

Preview

Coordinates	1543731.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1-Dicyano-2-(4-pyrrolidinephenyl)ethylene
Formula	C14 H13 N3
Calculated formula	C14 H13 N3
Title of publication	Structure-activity relationship for the solid state emission of a new family of "push-pull"π-extended chromophores.
Authors of publication	Nitti, Andrea; Villafiorita-Monteleone, Francesca; Pacini, Aurora; Botta, Chiara; Virgili, Tersilla; Forni, Alessandra; Cariati, Elena; Boiocchi, Massimo; Pasini, Dario
Journal of publication	Faraday discussions
Year of publication	2017
Journal volume	196
Pages of publication	143 - 161
a	10.8613 ± 0.0006 Å
b	13.0319 ± 0.0007 Å
c	26.5818 ± 0.0015 Å
α	89.75 ± 0.0009°
β	82.163 ± 0.0009°
γ	72.238 ± 0.0009°
Cell volume	3546.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193854 (current)	2017-03-05	cif/ Updating files of 1543731, 1543732 Original log message: Adding full bibliography for 1543731--1543732.cif.	1543731.cif
184638	2016-07-23	cif/ Adding structures of 1543731, 1543732 via cif-deposit CGI script.	1543731.cif