Crystallography Open Database

Information card for entry 7042385

Preview

Coordinates	7042385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H31 B Cl2 F34 N5 O Re
Calculated formula	C55 H31 B Cl2 F34 N5 O Re
SMILES	[Re]12(C#[O])(N(c3c(c(c(c(c3F)F)F)F)F)CC[N]1(C)CCN2c1c(c(c(c(c1F)F)F)F)F)([N]#CC)[N]#CC.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(Cl)Cl
Title of publication	Cationic rhenium(iii) complexes: synthesis, characterization, and reactivity for hydrosilylation of aldehydes.
Authors of publication	Pérez, Damaris E; Smeltz, Jessica L.; Sommer, Roger D.; Boyle, Paul D.; Ison, Elon A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4609 - 4616
a	9.777 ± 0.002 Å
b	16.855 ± 0.004 Å
c	36.649 ± 0.008 Å
α	90°
β	94.471 ± 0.009°
γ	90°
Cell volume	6021 ± 2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0907
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
196448 (current)	2017-05-06	cif/ Updating files of 7042384, 7042385, 7042386 Original log message: Adding full bibliography for 7042384--7042386.cif.	7042385.cif
194119	2017-03-09	cif/ Adding structures of 7042384, 7042385, 7042386 via cif-deposit CGI script.	7042385.cif