Crystallography Open Database

Information card for entry 1576646

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Coordinates	1576646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cu N3
Calculated formula	C36 H30 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	21.7604 ± 0.0004 Å
b	11.5604 ± 0.0002 Å
c	11.363 ± 0.0002 Å
α	90°
β	102.324 ± 0.001°
γ	90°
Cell volume	2792.59 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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