Information card for entry 4066762

Structure parameters

• Formula: C49 H55 B N V
• Calculated formula: C49 H55 B N V
• SMILES: [V]12345678([n]9ccccc9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bridging Azines in the Coordination Sphere of Low-Valent Vanadocene Derivatives†
• Authors of publication: Jordan, Markus; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5859
• a: 14.0975 ± 0.0003 Å
• b: 19.581 ± 0.0004 Å
• c: 14.378 ± 0.0003 Å
• α: 90°
• β: 100.712 ± 0.001°
• γ: 90°
• Cell volume: 3899.79 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No