Information card for entry 4077530

Structure parameters

• Formula: C21 H21 Mo N O5
• Calculated formula: C21 H16 Mo N O5
• SMILES: [Mo]123456([cH]7[cH]1[cH]2[cH]3[c]47C(=O)N[C@H](C(=O)OC)Cc1ccccc1)([CH2]=[CH]5C6)(C#[O])C#[O]
• Title of publication: The Mo(η-allyl)(CO)2Moiety as a Robust Marker Group in Bioorganometallic Chemistry. Unusual Crystal Structure of the Phenylalanine Derivative Mo(C5H4-CO-Phe-OMe)(η-allyl)(CO)2
• Authors of publication: van Staveren, Dave R.; Weyhermüller, Thomas; Metzler-Nolte, Nils
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 3730
• a: 27.088 ± 0.004 Å
• b: 9.909 ± 0.001 Å
• c: 14.865 ± 0.002 Å
• α: 90°
• β: 102.82 ± 0.02°
• γ: 90°
• Cell volume: 3890.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections: 0.1592
• Weighted residual factors for significantly intense reflections: 0.1413
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No