fac–[Nb(Cl)(Me)(MeC≡CMe)(Tp*-κ³N)]

Formula Unicode styled: 
fac–[Nb(Cl)(Me)(MeC≡CMe)(Tp*-κ³N)]
Compound name(s): 
(Hydrogen tris(3,5-dimethylpyrazol-1-yl)borate)-(eta²-but-2-yne)-chloro-methyl-niobium
Central atom: 
Niobium
Charge on formula unit (QN): 
0
Attached groups: 
Cl (chloro)
Me (methyl)
MeC≡CMe (butyne)
Tp* (hydrotris(3,5-dimethylpyrazolyl)borato-κ³N)
Compound type: 
Molecular
DOI link to literature report: 
10.1039/b514820k
Crystal data CSD link: 
gedmuy
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: 14
Bond number (BN) = 𝘹 + 𝘭 + 𝘻: 
6
[MLXZ]𝘲 class: 
[MX3L3]
MLXZ class (ENC, equivalent neutral class): 
MX3L3
Summary of calculated classifications: 
Nb«V3C6OIIIE14B6Z0X3L3»
Geometry: 
6-coordinate: octahedron (OC-6)
Isomer label: 
fac
𝘥-electron configuration = 𝘮 – VN: 
d2
𝘥-electron configuration = 𝘮 – ON: 
d2
𝘥-electron configuration = 𝘮 – VN – 𝘲 from [MLXZ]𝘲: 
d2
Attached atoms: 
C3Cl1N3
Phase: 
Solid
InChIKey (see www.inchi-trust.org): 
BKYSSZMKKKEXMA-UHFFFAOYSA-M