Information card for entry 4066760

Structure parameters

• Formula: C100 H108 B2 N2 V2
• Calculated formula: C100 H108 B2 N2 V2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1cc(cc[n]1[V]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]7([c]6([c]5([c]18C)C)C)C)C)C#Cc1cc[n](cc1)[V]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]7([c]6([c]5([c]18C)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: 11.6718 ± 0.0006 Å
• b: 24.059 ± 0.0016 Å
• c: 15.146 ± 0.0007 Å
• α: 90°
• β: 104.37 ± 0.006°
• γ: 90°
• Cell volume: 4120.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No