Crystallography Open Database

Information card for entry 1576652

Preview

Coordinates	1576652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H62 Cu N3
Calculated formula	C52 H62 Cu N3
Title of publication	Steric augmentation of three-coordinate Cu(i) β-diketiminate isocyanide chromophores to achieve microsecond excited-state lifetime
Authors of publication	Kumar, Ashish; Kim, Dooyoung; Dunphy, Sean P.; Lewis, Erin N.; Figueroa, Joshua S.; Teets, Thomas S.
Journal of publication	Chemical Science
Year of publication	2026
a	11.9121 ± 0.0007 Å
b	23.6724 ± 0.0013 Å
c	16.9003 ± 0.0009 Å
α	90°
β	105.257 ± 0.002°
γ	90°
Cell volume	4597.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1576652.html