Crystallography Open Database

Information card for entry 7712627

Preview

Coordinates	7712627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 B2 Co F8 N4 P
Calculated formula	C31 H34 B2 Co F8 N4 P
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Co]12345([n]2n(C[P]1(c1ccccc1)c1ccccc1)c1c(cccc1)n2)[N]#CC)C)C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Cobalt-catalysed nucleophilic fluorination in organic carbonates
Authors of publication	García-Abellán, Susana; Barrena-Espés, Daniel; Munarriz, Julen; Passarelli, Vincenzo; Iglesias, Manuel
Journal of publication	Dalton Transactions
Year of publication	2023
a	10.305 ± 0.009 Å
b	11.359 ± 0.008 Å
c	14.28 ± 0.013 Å
α	92.49 ± 0.02°
β	100.62 ± 0.03°
γ	99.13 ± 0.02°
Cell volume	1618 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0695
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
281881 (current)	2023-03-15	cif/ Adding structures of 7712627 via cif-deposit CGI script.	7712627.cif