Crystallography Open Database

Information card for entry 7712548

Preview

Coordinates	7712548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66.5 H66 Cl3 F N3 Re
Calculated formula	C56 H54 Cl3 F N3 Re
SMILES	[Re](Cl)(Cl)(Cl)(=Nc1ccc(F)cc1)(C#[N]c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)C#[N]c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C
Title of publication	Phenylimido Complexes of Rhenium: Fluorine Substituents Provide Protection, Reactivity and Solubility
Authors of publication	Claude, Guilhem; Kulitzki, Erika; Hagenbach, Adelheid; Roca Jungfer, Maximilian; Figueroa, Joshua S.; Abram, Ulrich
Journal of publication	Dalton Transactions
Year of publication	2023
a	12.5541 ± 0.0007 Å
b	13.5237 ± 0.0007 Å
c	20.8711 ± 0.0012 Å
α	77.386 ± 0.004°
β	86.283 ± 0.004°
γ	64.117 ± 0.004°
Cell volume	3109.2 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
281755 (current)	2023-03-09	cif/ Adding structures of 7712547, 7712548, 7712549, 7712550, 7712551, 7712552, 7712553, 7712554, 7712555, 7712556, 7712557 via cif-deposit CGI script.	7712548.cif