Crystallography Open Database

Information card for entry 2022949

2022948 << 2022949 >> 2022950

Preview

Coordinates	2022949.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Bis[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazol-2(3<i>H</i>)-one
Formula	C29 H44 N8 O
Calculated formula	C29 H44 N8 O
Title of publication	Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one
Authors of publication	Zouhair, Mustapha; El Ghayati, Lhoussaine; El Monfalouti, Hanae; Abchihi, Hicham; Hökelek, Tuncer; Ahmed, Mazzah; Mague, Joel T.; Sebbar, Nada Kheira
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	12
Pages of publication	1179 - 1182
a	5.5229 ± 0.0002 Å
b	11.9579 ± 0.0005 Å
c	22.5767 ± 0.0009 Å
α	90°
β	94.962 ± 0.001°
γ	90°
Cell volume	1485.43 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
288948 (current)	2024-01-07	cif/ Updating files of 2022949 Original log message: Adding full bibliography for 2022949.cif.	2022949.cif
287720	2023-11-22	cif/ hkl/ Adding structures of 2022949 via cif-deposit CGI script.	2022949.cif