Information card for entry 4065008

Structure parameters

• Formula: C21 H28 Mo N2 O3
• Calculated formula: C21 H28 Mo N2 O3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Mo]162345(C#[O])(C#[O])[CH2][C]1(=[CH]6C(=O)N1CCCCC1)N1CCCCC1
• Title of publication: Synthesis and Reactivity of Molybdenum Complexes Containing Functionalized Alkynyl Ligands: A Photochemically Activated CO-Releasing Molecule (PhotoCO-RM)
• Authors of publication: Zhang, Wei-Qiang; Atkin, Anthony J.; Fairlamb, Ian J. S.; Whitwood, Adrian C.; Lynam, Jason M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4643
• a: 22.297 ± 0.011 Å
• b: 7.938 ± 0.004 Å
• c: 23.925 ± 0.012 Å
• α: 90°
• β: 108.277 ± 0.011°
• γ: 90°
• Cell volume: 4021 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No