Crystallography Open Database

Information card for entry 2022983

2022982 << 2022983 >> 2022984

Preview

Coordinates	2022983.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene
Formula	C20 H18 N2 S
Calculated formula	C20 H18 N2 S
Title of publication	Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene.
Authors of publication	Sadikhova, Nurlana D.; Atioğlu, Zeliha; Guliyeva, Narmina A.; Shelukho, Evgeniya R.; Polyanskaya, Darya K.; Khrustalev, Victor N.; Akkurt, Mehmet; Bhattarai, Ajaya
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 1
Pages of publication	72 - 77
a	7.74413 ± 0.00003 Å
b	7.74413 ± 0.00003 Å
c	53.4131 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3203.27 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
289685 (current)	2024-02-05	cif/ Updating files of 2022983 Original log message: Adding full bibliography for 2022983.cif.	2022983.cif
288521	2023-12-23	cif/ hkl/ Adding structures of 2022983 via cif-deposit CGI script.	2022983.cif