Crystallography Open Database

Information card for entry 2023496

2023495 << 2023496 >> 2023497

Preview

Coordinates	2023496.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(μ-thiosemicarbazide-κ^3^<i>N</i>^1^,<i>S</i>:<i>S</i>;κ^3^<i>S</i>:<i>N</i>^1^,<i>S</i>)bis[(dimethylformamide-κ<i>O</i>)(thiosemicarbazide-κ^2^<i>N</i>^1^,<i>S</i>)cadmium(II)] tetrakis(2,4,6-trinitrophenolate)
Formula	C34 H42 Cd2 N26 O30 S4
Calculated formula	C34 H42 Cd2 N26 O30 S4
Title of publication	Bis(μ-thiosemicarbazide-κ3 N 1,S:S;κ3 S:N 1,S)bis[(dimethylformamide-κO)(thiosemicarbazide-κ2 N 1,S)cadmium(II)] tetrakis(2,4,6-trinitrophenolate): synthesis, crystal structure and Hirshfeld surface analysis
Authors of publication	Santhakumaria, R.; Ramamurthi, K.; Kaur, Manpreet; Jasinski, Jerry P.; Sagadevane, Suresh; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	10.5367 ± 0.0004 Å
b	10.9088 ± 0.0005 Å
c	14.1593 ± 0.0007 Å
α	92.782 ± 0.004°
β	109.796 ± 0.004°
γ	104.077 ± 0.004°
Cell volume	1469.98 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299647 (current)	2025-05-14	cif/ Adding structures of 2023496 via cif-deposit CGI script.	2023496.cif