Crystallography Open Database

Information card for entry 1575093

Preview

Coordinates	1575093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H28 N4 O4
Calculated formula	C37 H28 N4 O4
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	9.3355 ± 0.0008 Å
b	11.5289 ± 0.0012 Å
c	14.8376 ± 0.0015 Å
α	100.397 ± 0.003°
β	93.544 ± 0.003°
γ	110.076 ± 0.003°
Cell volume	1462 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 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	0.089
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301261 (current)	2025-07-16	cif/ Adding structures of 1575093, 1575094, 1575095, 1575096, 1575097 via cif-deposit CGI script.	1575093.cif