Crystallography Open Database

Information card for entry 7712553

Preview

Coordinates	7712553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H76 Cl3 F N2 O P Re
Calculated formula	C65 H76 Cl3 F N2 O P Re
SMILES	[Re](Cl)(Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=Nc1ccc(F)cc1)C#[N]c1c(c2c(cc(C(C)C)cc2C(C)C)C(C)C)cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C.O1CCCC1
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	10.858 ± 0.002 Å
b	14.422 ± 0.003 Å
c	20.631 ± 0.004 Å
α	77.64 ± 0.03°
β	75.03 ± 0.03°
γ	81.35 ± 0.03°
Cell volume	3033.2 ± 1.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	0.755
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.	7712553.cif