Information card for entry 7005965

Structure parameters

• Formula: C12 H23 N3 O3
• Calculated formula: C12 H23 N3 O3
• SMILES: OC(=O)[O-].N12C(=[NH+]CC(C2)(C)C)NCC(C1)(C)C
• Title of publication: Increasing the solubility of strong reducing agents containing Mo(2)(4+) units and alkyl-substituted guanidinate ligands.
• Authors of publication: Cotton, F. Albert; Murillo, Carlos A.; Wang, Xiaoping; Wilkinson, Chad C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 35
• Pages of publication: 3943 - 3951
• a: 13.853 ± 0.003 Å
• b: 15.973 ± 0.004 Å
• c: 13.067 ± 0.003 Å
• α: 90°
• β: 99.038 ± 0.004°
• γ: 90°
• Cell volume: 2855.5 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No