Information card for entry 4319373

Structure parameters

• Formula: C94 H94 Cl2 Mo4 N12 O16
• Calculated formula: C94 H94 Cl2 Mo4 N12 O16
• SMILES: [Mo]1234[Mo]([O]=C(O1)CC1=[O][Mo]567[Mo](O1)([N](=CN5c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]6c1ccc(OC)cc1)c1ccc(OC)cc1)[N](=CN7c1ccc(OC)cc1)c1ccc(OC)cc1)([N](=CN2c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]3c1ccc(OC)cc1)c1ccc(OC)cc1)[N](=CN4c1ccc(OC)cc1)c1ccc(OC)cc1.ClCCl
• Title of publication: The Simplest Supramolecular Complexes Containing Pairs of Mo2(formamidinate)3 Units Linked with Various Dicarboxylates: Preparative Methods, Structures, and Electrochemistry
• Authors of publication: F. Albert Cotton; James P. Donahue; Chun Lin; Carlos A. Murillo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1234 - 1244
• a: 10.2875 ± 0.0009 Å
• b: 26.534 ± 0.002 Å
• c: 33.857 ± 0.003 Å
• α: 90°
• β: 90.565 ± 0.002°
• γ: 90°
• Cell volume: 9241.4 ± 1.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections: 0.1603
• Weighted residual factors for significantly intense reflections: 0.1476
• Goodness-of-fit parameter for all reflections: 1.283
• Goodness-of-fit parameter for significantly intense reflections: 1.356
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No