Information card for entry 4066757

Structure parameters

• Formula: C64 H84 N4 V2
• Calculated formula: C64 H84 N4 V2
• SMILES: [c]12([c]3([V]4567891([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)([c]2([c]9([c]38C)C)C)[n]1ccc(cc1)/N=N/c1cc[n](cc1)[V]12345678([c]9([c]8([c]3([c]2([c]19C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 11.3996 ± 0.0006 Å
• b: 13.5491 ± 0.0011 Å
• c: 18.5308 ± 0.001 Å
• α: 90°
• β: 103.22 ± 0.006°
• γ: 90°
• Cell volume: 2786.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No