Information card for entry 7019486

Structure parameters

• Common name: [Cp2Co]2[{(OC)5V}2{1,4-diisocyanodurene}]
• Formula: C42 H32 Co2 N2 O10 V2
• Calculated formula: C42 H32 Co2 N2 O10 V2
• SMILES: [V](C#[N]c1c(C)c(c(c(c1C)C)[N]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[Co]12345678([cH]9[cH]1[cH]7[cH]6[cH]59)[cH]1[cH]2[cH]3[cH]8[cH]41.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Diisocyanoarene-linked pentacarbonylvanadate(I-) ions as building blocks in a supramolecular charge-transfer framework assembled through noncovalent π-π and contact ion interactions.
• Authors of publication: Maher, Tiffany R.; Meyers, John J.; Spaeth, Andrew D.; Lemley, Krista R.; Barybin, Mikhail V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 7845 - 7848
• a: 23.7192 ± 0.0014 Å
• b: 23.7192 ± 0.0014 Å
• c: 7.1617 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4029.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No