Crystallography Open Database

Information card for entry 1574396

Preview

Coordinates	1574396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H67 Cl3 Cu3 N6 O11
Calculated formula	C87 H67 Cl3 Cu3 N6 O11
Title of publication	Highly efficient phenalenyl-copper bifunctional photoredox catalyst for direct arylation of arenes and heteroarenes C–H bonds
Authors of publication	Paramanik, Krishnendu; Bandopadhyay, Nilaj; Agarwala, Suraj; Purohit, Chandra Shekhar; Biswas, Bhaskar; Das, Hari Sankar
Journal of publication	Catalysis Science & Technology
Year of publication	2025
a	11.9198 ± 0.0002 Å
b	13.4831 ± 0.0002 Å
c	22.5889 ± 0.0004 Å
α	84.99 ± 0.002°
β	84.584 ± 0.001°
γ	82.389 ± 0.001°
Cell volume	3572.03 ± 0.1 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.0633
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
299271 (current)	2025-04-12	cif/ Adding structures of 1574394, 1574395, 1574396 via cif-deposit CGI script.	1574396.cif