Information card for entry 7003292

Structure parameters

• Formula: C58 H84 Fe2 N4 O8 W2
• Calculated formula: C58 H84 Fe2 N4 O8 W2
• SMILES: C1(C#C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)=[N]([W]234N(C(C)C)C(C#C[c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]%126)=[N]([W]4(N1C(C)C)([O]=C(O3)C)OC(=[O]2)C)C(C)C)C(C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Amidinate‒carboxylate complexes of dimolybdenum and ditungsten: M2(O2CR)2((NiPr)2CR′)2. Preparations, molecular and electronic structures and reactions
• Authors of publication: Brown, Douglas J.; Chisholm, Malcolm H.; Gallucci, Judith C.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1615 - 1624
• a: 11.0512 ± 0.0001 Å
• b: 11.8155 ± 0.0001 Å
• c: 12.2514 ± 0.0001 Å
• α: 67.331 ± 0.004°
• β: 77.86 ± 0.004°
• γ: 85.531 ± 0.004°
• Cell volume: 1443.13 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No