Information card for entry 4350541

Structure parameters

• Chemical name: (PPh4)2[MoO(Se-2-CH3CONHC6H4)4]
• Formula: C80 H72 Mo N4 O5 P2 Se4
• Calculated formula: C80 H72 Mo N4 O5 P2 Se4
• SMILES: [Mo]([Se]c1c(NC(=O)C)cccc1)([Se]c1c(NC(=O)C)cccc1)([Se]c1c(NC(=O)C)cccc1)([Se]c1c(NC(=O)C)cccc1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structures and 77Se NMR spectra of molybdenum(IV) areneselenolates having intramolecular NH...Se hydrogen bonds.
• Authors of publication: Okamura, Taka-Aki; Taniuchi, Kaku; Lee, Keonil; Yamamoto, Hitoshi; Ueyama, Norikazu; Nakamura, Akira
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9374 - 9380
• a: 14.728 ± 0.015 Å
• b: 13.149 ± 0.011 Å
• c: 19.335 ± 0.015 Å
• α: 90°
• β: 109.61 ± 0.03°
• γ: 90°
• Cell volume: 3527 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.644
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No