Crystallography Open Database

Information card for entry 1571108

Preview

Coordinates	1571108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 B Cu F4 N6 P
Calculated formula	C28 H25 B Cu F4 N6 P
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(C(n4[n]1ccc4)n1[n]2ccc1)ccc3.[B](F)(F)(F)[F-]
Title of publication	Single-Crystal X-ray Structure Determination of Tris(pyrazol-1-yl)methane Triphenylphosphine Copper(I) Tetrafluoroborate, Hirshfeld Surface Analysis and DFT Calculations
Authors of publication	Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Journal of publication	Crystals
Year of publication	2024
Journal volume	14
Journal issue	2
Pages of publication	162
a	11.9442 ± 0.0009 Å
b	15.5313 ± 0.0009 Å
c	15.9059 ± 0.0012 Å
α	90°
β	105.945 ± 0.003°
γ	90°
Cell volume	2837.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0297
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
290295 (current)	2024-03-05	cif/ Adding structures of 1571108 via cif-deposit CGI script.	1571108.cif