Information card for entry 7016944

Structure parameters

• Common name: Mo2Br
• Formula: C88 H88 Br Mo2 N12 O3
• Calculated formula: C88 H88 Br Mo2 N12 O3
• SMILES: [Mo]1234[Mo]([N](=C(N1c1ccccc1)Nc1ccccc1)c1ccccc1)([N](=C(N2c1ccccc1)Nc1ccccc1)c1ccccc1)(N(C(=[N]3c1ccccc1)Nc1ccccc1)c1ccccc1)N(C(=[N]4c1ccccc1)Nc1ccccc1)c1ccccc1.[Br-].O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Dinuclear molybdenum cluster-catalyzed radical addition and polymerization reactions by tuning the redox potential of a quadruple bonded Mo(2) core.
• Authors of publication: Tsurugi, Hayato; Yamada, Kohei; Majumdar, Moumita; Sugino, Yoshitaka; Hayakawa, Akio; Mashima, Kazushi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 37
• Pages of publication: 9358 - 9361
• a: 26.34 ± 0.008 Å
• b: 15.955 ± 0.004 Å
• c: 18.695 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7857 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No