Information card for entry 4103233

Structure parameters

• Formula: C44 H42 Cl2 Mn Mo2 N12 O
• Calculated formula: C44 H42 Cl2 Mn Mo2 N12 O
• Title of publication: Crystals in Which Some Metal Atoms are More Equal Than Others: Inequalities From Crystal Packing and Their Spectroscopic/Magnetic Consequences
• Authors of publication: Michael Nippe; Jingfang Wang; Eckhard Bill; Håkon Hope; Naresh S. Dalal; John F. Berry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14261 - 14272
• a: 16.255 ± 0.003 Å
• b: 15.817 ± 0.003 Å
• c: 17.08 ± 0.003 Å
• α: 90°
• β: 98.676 ± 0.003°
• γ: 90°
• Cell volume: 4341.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No