Information card for entry 4319359

Structure parameters

• Formula: C49 H46 Cu2 Mo N16 O6
• Calculated formula: C49 H32 Cu2 Mo N16 O6
• SMILES: [Mo](C#[N][Cu]12([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1)(C#[N][Cu]12([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1)(C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.O.CO
• Title of publication: Structural and Photomagnetic Studies of Two Compounds in the System Cu2+/Mo(CN)84-: From Trinuclear Molecule to Infinite Network
• Authors of publication: Guillaume Rombaut; Marc Verelst; Stéphane Golhen; Lahcène Ouahab; Corine Mathonière; Olivier Kahn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1151 - 1159
• a: 11.3006 ± 0.0004 Å
• b: 12.0886 ± 0.0005 Å
• c: 22.9589 ± 0.0009 Å
• α: 81.799 ± 0.002°
• β: 79.787 ± 0.002°
• γ: 62.873 ± 0.002°
• Cell volume: 2740.3 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No