Information card for entry 4082846

Structure parameters

• Formula: C70 H114 Cl4 Mg2 N4 Zr2
• Calculated formula: C64 H100 Cl4 Mg2 N4 Zr2
• SMILES: [Zr]123456789%10([Cl][Mg]%11%12([Cl][Mg]%13%14([Cl][Zr]%15%16%17%18%19%20%21%22%23([C]%14(=C%15N%14CCCCC%14)[N]%14%13CCCCC%14)([c]%13([c]%16([c]%17([c]%18([c]%19%13C)C)C)C)C)[c]%13([c]%23([c]%22([c]%21([c]%20%13C)C)C)C)C)[Cl]%12)[N]%12([C]1%11=C2N1CCCCC1)CCCCC%12)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C
• Title of publication: Titanocene and Zirconocene Complexes with Diaminoacetylenes: Formation of Unusual Metallacycles and Fulvene Complexes
• Authors of publication: Àrias, Òscar; Petrov, Alex R.; Bannenberg, Thomas; Altenburger, Kai; Arndt, Perdita; Jones, Peter G.; Rosenthal, Uwe; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1774
• a: 9.3404 ± 0.0002 Å
• b: 30.3129 ± 0.0004 Å
• c: 12.4741 ± 0.0002 Å
• α: 90°
• β: 93.136 ± 0.002°
• γ: 90°
• Cell volume: 3526.56 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No