Crystallography Open Database

Information card for entry 1575097

1575096 << 1575097 >> 2000000

Preview

Coordinates	1575097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H15 F2 N3 O2
Calculated formula	C23 H15 F2 N3 O2
Title of publication	Steric Pressure in Heteropentacenes Modulates the Photophysical Properties – A Molecular Design Strategy for Functional Materials
Authors of publication	Huber, Alexander; Thiele, Tobias; Rex, Tobias; Daniliuc, Constantin Gabriel; Wölper, Christoph; Lorberg, Rick Y.; Höfmann, Lea; Strassert, Cristian A.; Giese, Michael; Voskuhl, Jens
Journal of publication	Chemical Science
Year of publication	2025
a	11.6575 ± 0.0002 Å
b	12.9957 ± 0.0003 Å
c	14.0878 ± 0.0003 Å
α	66.322 ± 0.001°
β	89.808 ± 0.001°
γ	75.429 ± 0.001°
Cell volume	1880.21 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301261 (current)	2025-07-16	cif/ Adding structures of 1575093, 1575094, 1575095, 1575096, 1575097 via cif-deposit CGI script.	1575097.cif