Information card for entry 4305917

Structure parameters

• Formula: C40 H24 Mn N3 O4 P2
• Calculated formula: C40 H24 Mn N3 O4 P2
• SMILES: [Mn]1([P](C(=C(c2ccc(cc2)[C](C#N)C#N)C#N)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• 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: 28.024 ± 0.007 Å
• b: 18.174 ± 0.005 Å
• c: 17.058 ± 0.004 Å
• α: 90°
• β: 104.822 ± 0.011°
• γ: 90°
• Cell volume: 8399 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No