Crystallography Open Database

Information card for entry 7058958

Preview

Coordinates	7058958.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bromo-(N-carbamothioylacetamide)-bis(triphenylphosphine)-copper(i)
Formula	C39 H36 Br Cu N2 O P2 S
Calculated formula	C39 H36 Br Cu N2 O P2 S
Title of publication	Heteroleptic Copper (I) halides with triphenylphosphine and acetylthiourea: Synthesis, Characterization and Biological Studies (Experimental and Molecular Docking)
Authors of publication	Khan, Syed Ishtiaq; Ahmad, Sajjad; Altaf, Ataf Ali; Badshah, Amin; Rauf, Muhammad Khawer; Azam, Syed Skander; Tahir, Muhammad Nawaz
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	48
Pages of publication	19318 - 19330
a	14.782 ± 0.005 Å
b	13.22 ± 0.003 Å
c	19.395 ± 0.006 Å
α	90°
β	97.26 ± 0.014°
γ	90°
Cell volume	3759.7 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1123
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7058958.cif
222244	2019-11-04	cif/ Adding structures of 7058958, 7058959 via cif-deposit CGI script.	7058958.cif