Crystallography Open Database

Information card for entry 1554056

Preview

Coordinates	1554056.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,9,14,18-tetraoctyloxy-dinaphto[2,3-a:2,3-h]phenazine
Formula	C60 H80 N2 O4
Calculated formula	C60 H80 N2 O4
SMILES	c1cccc2c(c3c4c(ccc3c(c12)OCCCCCCCC)nc1c2c(c3ccccc3c(c2ccc1n4)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
Title of publication	Structural, Spectroscopic, Electrochemical, and Electroluminescent Properties of Tetraalkoxydinaphthophenazines: New Solution-Processable Nonlinear Azaacenes
Authors of publication	Kotwica, Kamil; Bujak, Piotr; Wamil, Damian; Pieczonka, Adam; Wiosna-Salyga, Gabriela; Gunka, Piotr A.; Jaroch, Tomasz; Nowakowski, Robert; Luszczynska, Beata; Witkowska, Ewelina; Glowacki, Ireneusz; Ulanski, Jacek; Zagorska, Malgorzata; Pron, Adam
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	19
Pages of publication	10700
a	9.93781 ± 0.00014 Å
b	15.1528 ± 0.0002 Å
c	17.8125 ± 0.0002 Å
α	69.7564 ± 0.0013°
β	88.9555 ± 0.0011°
γ	87.1772 ± 0.0012°
Cell volume	2513.57 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0809
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
236511 (current)	2019-11-24	cif/ Adding structures of 1554056, 1554057 via cif-deposit CGI script.	1554056.cif