cis,cis,trans–[Zr(Cl)₂(OBuⁿ)₂(Thf)₂]

Formula Unicode styled:

Compound name(s):

Dichloro-bis(t-butoxo)-bis(tetrahydrofuran)-zirconium

Central atom:

Zirconium

Charge on formula unit (QN):

Attached groups:

Cl (chloro)

OBuⁿ (n-butyloxy)

Thf (tetrahydrofuran)

Compound type:

Molecular

DOI link to literature report:

10.1021/ic9019537

Crystal data CSD link:

qaryoz

Crystal data ICSD link:

Valence Number (VN) = 𝘹 + 2𝘻 :

VN: 4

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

CN: 6

Oxidation Number (ON) (Roman numerals):

ON: (IV)

Electron Number (EN) = 𝘮 + 𝘹 +2𝘭:

EN: 12

Bond number (BN) = 𝘹 + 𝘭 + 𝘻:

[MLXZ]𝘲 class:

[MX₄L₂]

MLXZ class (ENC, equivalent neutral class):

MX₄L₂

Summary of calculated classifications:

Zr«V⁴C⁶O^IVE¹²B⁶Z⁰X⁴L²»

Geometry:

6-coordinate: octahedron (OC-6)

Isomer label:

cis,cis,trans

𝘥-electron configuration = 𝘮 – VN:

d⁰

𝘥-electron configuration = 𝘮 – ON:

d¹⁰

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

d⁰

Attached atoms:

Cl₂O₄

Phase:

Solid

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

AJEFELXYTGRPLL-UHFFFAOYSA-L