Crystallography Open Database

Information card for entry 2023494

2023493 << 2023494 >> 2023495

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Coordinates	2023494.cif
Original IUCr paper	HTML

Structure parameters

Formula	C20 H14 N4 O4
Calculated formula	C20 H14 N4 O4
Title of publication	Reversible phase transition in 8,19-dimethyl-2,3,8,19-tetraazapentacyclo[13.7.0.04,12.06,10.017,21]docosa-1(15),2,4(12),5,10,16,21-heptaene-7,9,18,20-tetrone
Authors of publication	Näther, Christian; Businski, Artjom; Herges, Rainer
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	7.9465 ± 0.0002 Å
b	13.7201 ± 0.0003 Å
c	16.2592 ± 0.0006 Å
α	106.993 ± 0.002°
β	90.914 ± 0.003°
γ	90.1121 ± 0.0019°
Cell volume	1695.04 ± 0.09 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0419
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
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
299612 (current)	2025-05-10	cif/ Adding structures of 2023493, 2023494 via cif-deposit CGI script.	2023494.cif