Crystallography Open Database

Information card for entry 7242165

Preview

Coordinates	7242165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H55 Cl2 Cu2 N9 O4
Calculated formula	C58 H51 Cl2 Cu2 N9 O4
SMILES	[Cu]123[n]4c(ccc5ccc6ccc([n]1c6c45)CCc1[n]4[Cu]5([n]6c(ccc7ccc(cc1)c4c67)C)[n]1c(CCc4[n]3c3c(ccc6ccc([n]2c36)C)cc4)ccc2ccc3ccc([n]5c3c12)C)C.N#CC.[Cl-].[Cl-].O.O.O.O
Title of publication	Structure and Excited-State Dynamics of Dimeric Copper(I) photosensitizers Investigated by Time-resolved X-ray and Optical Transient Absorption Spectroscopy
Authors of publication	Velasco, Lucia; Llanos, Leonel; Levin, Pedro; Vega, Andres; Yu, Jin; Zhang, Xiaoyi; Lemus, Luis A.; Aravena, Daniel; Moonshiram, Dooshaye
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	12.1101 ± 0.0015 Å
b	15.0255 ± 0.0018 Å
c	15.7251 ± 0.0019 Å
α	75.136 ± 0.001°
β	67.643 ± 0.001°
γ	87.203 ± 0.002°
Cell volume	2553.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0682
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
261212 (current)	2021-01-26	cif/ Adding structures of 7242165 via cif-deposit CGI script.	7242165.cif