Information card for entry 4305918

Structure parameters

• Formula: C45 H35 Mn N5 O3 P2
• Calculated formula: C45 H35 Mn N5 O3 P2
• SMILES: [Mn]1([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: D±π-A-Charge-Transfer Molecules Based on Tricyanoquinodimethane and Diphosphine Metal Complexes
• Authors of publication: Javier Ruiz; Maria J. Antón; Marilín Vivanco; Marta E. G. Mosquera; Roberto Quesada
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5540 - 5542
• a: 10.8831 ± 0.0005 Å
• b: 14.7738 ± 0.0007 Å
• c: 25.1259 ± 0.0009 Å
• α: 90°
• β: 94.991 ± 0.002°
• γ: 90°
• Cell volume: 4024.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No