Crystallography Open Database

Information card for entry 1546067

Preview

Coordinates	1546067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H49 B Cu F4 N3 O2 P2
Calculated formula	C52 H49 B Cu F4 N3 O2 P2
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3Oc3ccccc3[P]1(c1ccccc1)c1ccccc1)[n]1ccccc1C=[N]2c1ccc(N)cc1.[B](F)(F)(F)[F-].O(CC)CC
Title of publication	New copper (I) complex based initiating systems in redox polymerization and comparison with amine/benzoyl peroxide reference
Authors of publication	Lalevée, Jacques; Dietlin, Céline; Morlet-Savary, Fabrice; Fouassier, Jean Pierre; Gigmes, Didier; Dumur, Frederic; Kermagoret, Anthony; Garra, Patxi; Mousawi, Assi
Journal of publication	Polym. Chem.
Year of publication	2017
a	12.3268 ± 0.0003 Å
b	21.2128 ± 0.0005 Å
c	19.3122 ± 0.0005 Å
α	90°
β	104.764 ± 0.003°
γ	90°
Cell volume	4883.1 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
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	0.0797
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196751 (current)	2017-05-18	cif/ Adding structures of 1546066, 1546067 via cif-deposit CGI script.	1546067.cif