fac–[Sc(CH₂SiMe₃)₂(Thf)([9]aneS₃-κ³S)]⊕

Formula Unicode styled:

Compound name(s):

(1,4,7-Trithiacyclononane)-bis((trimethylsilyl)methyl)-(tetrahydrofuran)-scandium(1+)

Central atom:

Scandium

Charge on formula unit (QN):

Attached groups:

CH₂SiMe₃ (trimethylsilylmethyl)

Thf (tetrahydrofuran)

[9]aneS₃ (1,4,7-trithiocyclononane-κ³S)

Compound type:

Molecular

DOI link to literature report:

10.1021/om800279d

Crystal data CSD link:

voggii

Crystal data ICSD link:

Valence Number (VN) = 𝘹 + 2𝘻 :

VN: 3

Coordination Number (CN, sum of attached group denticities):

CN: 6

Oxidation Number (ON) (Roman numerals):

ON: (III)

Electron Number (EN) = 𝘮 + 𝘹 +2𝘭:

EN: 12

Bond number (BN) = 𝘹 + 𝘭 + 𝘻:

[MLXZ]𝘲 class:

[MX₂L₄]⁺

MLXZ class (ENC, equivalent neutral class):

MX₃L₃

Summary of calculated classifications:

Sc«V³C⁶O^IIIE¹²B⁶Z⁰X²L⁴»^⊕

Geometry:

6-coordinate: octahedron (OC-6)

Isomer label:

fac

𝘥-electron configuration = 𝘮 – VN:

d⁰

𝘥-electron configuration = 𝘮 – ON:

d¹⁰

𝘥-electron configuration = 𝘮 – VN – 𝘲 from [MLXZ]𝘲:

d⁰

Attached atoms:

C₂O₁S₃

Phase:

Solid

InChIKey (see www.inchi-trust.org):

PHQPQRONSBWAEO-UHFFFAOYSA-N