Crystallography Open Database

Information card for entry 1514648

Preview

Coordinates	1514648.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DPAP
Formula	C20.5 H13 Cl N3
Calculated formula	C20.5 H13 Cl N3
Title of publication	Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods
Authors of publication	Koenig, Matthias; Bottari, Giovanni; Brancato, Giuseppe; Barone, Vincenzo; Guldi, Dirk M.; Torres, Tomás
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2502
a	8.1851 ± 0.0004 Å
b	8.5344 ± 0.0005 Å
c	13.5521 ± 0.0009 Å
α	94.129 ± 0.005°
β	99.175 ± 0.004°
γ	114.976 ± 0.004°
Cell volume	836.84 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0663
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514648.cif
110210	2014-04-18	cif/ Adding structures of 1514648 via cif-deposit CGI script.	1514648.cif