Crystallography Open Database

Information card for entry 1575094

Preview

Coordinates	1575094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H13 F2 N3 O2
Calculated formula	C22 H13 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	30.5559 ± 0.0013 Å
b	6.7574 ± 0.0003 Å
c	21.5694 ± 0.0009 Å
α	90°
β	124.734 ± 0.002°
γ	90°
Cell volume	3660 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1575094.cif