Information card for entry 4071618

Structure parameters

• Common name: DFB_I_105
• Chemical name: DFB_I_105
• Formula: C30 H48 P2
• Calculated formula: C30 H48 P2
• SMILES: c1(P(C2CCCCC2)C2CCCCC2)ccc(cc1)P(C1CCCCC1)C1CCCCC1
• Title of publication: Synthesis and Structure of Molybdenum and Tungsten Bisphosphine Carbonyl Dimers
• Authors of publication: Brayton, Daniel F.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3901
• a: 9.4004 ± 0.0005 Å
• b: 13.1537 ± 0.0009 Å
• c: 10.8292 ± 0.0008 Å
• α: 90°
• β: 97.526 ± 0.003°
• γ: 90°
• Cell volume: 1327.5 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1496
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No