Information card for entry 4323117

Structure parameters

• Formula: C42 H68 Mo2 N2 O6 P2 S4
• Calculated formula: C42 H68 Mo2 N2 O6 P2 S4
• SMILES: [Mo]12([S]([Mo]3([S]2C(S3)[P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)(N=O)(C#[O])C#[O])C(S1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(N=O)(C#[O])C#[O]
• Title of publication: Intramolecular Interactions Leading to Quasicubane Cages. Crystal Structure of [Mo2(NO)2(CO)4{μ-κ2;κ1-S2C(H)PCy3}2]
• Authors of publication: Daniel Miguel; Víctor Riera; Mei Wang; Claudette Bois; Sabine Halut
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5944 - 5947
• a: 16.17 ± 0.005 Å
• b: 12.878 ± 0.003 Å
• c: 23.391 ± 0.006 Å
• α: 90°
• β: 90.952°
• γ: 90°
• Cell volume: 4870 ± 2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0399
• Goodness-of-fit parameter for significantly intense reflections: 1.3076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No