Crystallography Open Database

Information card for entry 2023302

2023301 << 2023302 >> 2023303

Preview

Coordinates	2023302.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3,5-Tris[(1<i>H</i>-benzotriazol-1-yl)methyl]-2,4,6-triethylbenzene
Formula	C33 H33 N9
Calculated formula	C33 H33 N9
Title of publication	Synthesis and crystal structure of 1,3,5-tris[(1H-benzotriazol-1-yl)methyl]-2,4,6-triethylbenzene
Authors of publication	Koch, Niklas; Förster, Sebastian; Mazik, Monika
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	11
Pages of publication	1240 - 1243
a	11.0204 ± 0.0004 Å
b	16.1387 ± 0.0006 Å
c	16.2772 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2894.98 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
295716 (current)	2024-11-01	cif/ Adding structures of 2023302 via cif-deposit CGI script.	2023302.cif