Crystallography Open Database

Information card for entry 2023493

2023492 << 2023493 >> 2023494

Preview

Coordinates	2023493.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>N</i>,<i>N</i>'-2,3,8,9-Bismethylsuccinimide-11,12-dihydrodibenzo[<i>c</i>,<i>g</i>][1,2]diazocine
Chemical name	8,19-Dimethyl-2,3,8,19-tetraazapentacyclo[13.7.0.0^4,12^.0^6,10^.0^17,21^]docosa-1(15),2,4(12),5,10,16,21-heptaene-7,9,18,20-tetrone
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	16.429 ± 0.0002 Å
b	8.05961 ± 0.0001 Å
c	13.72324 ± 0.00016 Å
α	90°
β	106.758 ± 0.0014°
γ	90°
Cell volume	1739.94 ± 0.04 Å³
Cell temperature	299.99 ± 0.1 K
Ambient diffraction temperature	299.99 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	2023493.cif