Crystallography Open Database

Information card for entry 1549268

Preview

Coordinates	1549268.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,6,10b-triazaacephenanthrylene
Formula	C26 H15 N5 O
Calculated formula	C26 H15 N5 O
SMILES	c1(c(c(c2C(=O)N(c3nc4ccccc4n1c23)c1ccccc1)c1ccccc1)C#N)=N
Title of publication	π‒π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene
Authors of publication	Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J.; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M.
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	3
a	9.2504 ± 0.0005 Å
b	9.4009 ± 0.0008 Å
c	11.9245 ± 0.0006 Å
α	84.147 ± 0.006°
β	67.347 ± 0.005°
γ	81.113 ± 0.006°
Cell volume	944.47 ± 0.11 Å³
Cell temperature	119.9 ± 0.1 K
Ambient diffraction temperature	119.9 ± 0.1 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	0.0916
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1844
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
207406 (current)	2018-04-19	cif/ Adding structures of 1549267, 1549268 via cif-deposit CGI script.	1549268.cif