Information card for entry 4001659

Structure parameters

• Chemical name: (η^7^-cycloheptatrienyl)-(η^5^-methylcyclopentadienyl)-zirconium
• Formula: C13 H14 Zr
• Calculated formula: C13 H14 Zr
• SMILES: [Zr]123456789%10([cH]%11[c]2([cH]1[cH]5[cH]8%11)C)[CH]1=[CH]3C9[CH]%10=[CH]6[CH]4=[CH]71
• Title of publication: Cycloheptatrienyl-Cyclopentadienyl Heteroleptic Precursors for Atomic Layer Deposition of Group 4 Oxide Thin Films
• Authors of publication: Niinistö, Jaakko; Hatanpää, Timo; Kariniemi, Maarit; Mäntymäki, Miia; Costelle, Leila; Mizohata, Kenichiro; Kukli, Kaupo; Ritala, Mikko; Leskelä, Markku
• Journal of publication: Chemistry of Materials
• Year of publication: 2012
• Journal volume: 24
• Journal issue: 11
• Pages of publication: 2002
• a: 12.475 ± 0.003 Å
• b: 8.2371 ± 0.0016 Å
• c: 11.536 ± 0.002 Å
• α: 90°
• β: 113.73 ± 0.03°
• γ: 90°
• Cell volume: 1085.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No