Information card for entry 7020884

Structure parameters

• Formula: C30 H45 Mo N5 O S3
• Calculated formula: C30 H45 Mo N5 O S3
• SMILES: [Mo]12(S)(SC(=C(S1)C#N)C#N)(=O)[n]1ccccc1c1[n]2cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Modelling the reduced xanthine oxidase in active sulfo and inactive desulfo forms.
• Authors of publication: Mitra, Joyee; Sarkar, Sabyasachi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 9
• Pages of publication: 3050 - 3058
• a: 21.844 ± 0.005 Å
• b: 9.699 ± 0.005 Å
• c: 16.066 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3404 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No