Crystallography Open Database

Information card for entry 2022941

2022940 << 2022941 >> 2022942

Preview

Coordinates	2022941.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>S</i>-<i>n</i>-Octyl 3-(1-phenylethylidene)dithiocarbazate
Formula	C17 H26 N2 S2
Calculated formula	C17 H26 N2 S2
Title of publication	Crystal structure of S-n-octyl 3-(1-phenylethylidene)dithiocarbazate and of its bis-chelated nickel(II) complex
Authors of publication	Khan, Sultana Shakila; Howlader, Md. Belayet Hossain; Sheikh, Md. Chanmiya; Miyatake, Ryuta; Zangrando, Ennio; Ansary, Md. Rezaul Haque
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	12
Pages of publication	1137 - 1141
a	4.9925 ± 0.0006 Å
b	12.4283 ± 0.0016 Å
c	15.0643 ± 0.0019 Å
α	98.42 ± 0.007°
β	94.302 ± 0.007°
γ	91.15 ± 0.006°
Cell volume	921.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0922
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288945 (current)	2024-01-07	cif/ Updating files of 2022941, 2022942 Original log message: Adding full bibliography for 2022941--2022942.cif.	2022941.cif
287608	2023-11-15	cif/ hkl/ Adding structures of 2022941, 2022942 via cif-deposit CGI script.	2022941.cif