Crystallography Open Database

Information card for entry 1569481

Preview

Coordinates	1569481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 B Cu F4 N4 O8
Calculated formula	C48 H40 B Cu F4 N4 O8
SMILES	[Cu]12([n]3c4ccccc4c(cc3c3[n]1c1c(c(c3)C(=O)OCC)cccc1)C(=O)OCC)[n]1c3ccccc3c(cc1c1[n]2c2c(c(c1)C(=O)OCC)cccc2)C(=O)OCC.[B](F)(F)(F)[F-]
Title of publication	Ultrafast electronic, infrared, and X-ray absorption spectroscopy study of Cu(I) phosphine diimine complexes.
Authors of publication	Appleby, Martin V.; Cowin, Rory A.; Ivalo, Iona I.; Peralta-Arriaga, Samantha L; Robertson, Craig C.; Bartlett, Stuart; Fitzpatrick, Ann; Dent, Andrew; Karras, Gabriel; Diaz-Moreno, Sofia; Chekulaev, Dimitri; Weinstein, Julia A.
Journal of publication	Faraday discussions
Year of publication	2023
Journal volume	244
Journal issue	0
Pages of publication	391 - 410
a	11.7561 ± 0.0008 Å
b	13.8748 ± 0.001 Å
c	14.2785 ± 0.001 Å
α	88.744 ± 0.003°
β	75.329 ± 0.004°
γ	66.116 ± 0.003°
Cell volume	2051.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.2439
Weighted residual factors for all reflections included in the refinement	0.2747
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

Version history

Revision	Date	Message	Files
286134 (current)	2023-09-05	cif/ Updating files of 1569481, 1569482, 1569483 Original log message: Adding full bibliography for 1569481--1569483.cif.	1569481.cif
285092	2023-07-08	cif/ Adding structures of 1569481, 1569482, 1569483 via cif-deposit CGI script.	1569481.cif