Information card for entry 4062432

Structure parameters

• Formula: C18 H32 B10 N2 S Ti
• Calculated formula: C18 H32 B10 N2 S Ti
• SMILES: [Ti]12345(S[C]6789[C]%10%11%12(C([c]%131[cH]5[cH]4[cH]3[cH]2%13)c1ccccc1)[BH]126[BH]34%10[BH]56%11[BH]%107%12[BH]7%119[BH]982[BH]214[BH]135[BH]6%107[BH]%11921)(N(C)C)N(C)C
• Title of publication: A New Class of Constrained-Geometry Metallocenes: Synthesis and Crystal Structure of a Carboranyl-Thiol-Appended Half-Sandwich Titanocene and Its Conversion to Halotitanocene
• Authors of publication: Wang, Jianhui; Zheng, Chong; Maguire, John A.; Hosmane, Narayan S.
• Journal of publication: Organometallics
• Year of publication: 2003
• Journal volume: 22
• Journal issue: 24
• Pages of publication: 4839 - 4841
• a: 10.446 ± 0.002 Å
• b: 11.849 ± 0.002 Å
• c: 12.28 ± 0.002 Å
• α: 114.864 ± 0.003°
• β: 111.23 ± 0.003°
• γ: 91.97 ± 0.004°
• Cell volume: 1253.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No