Information card for entry 7009414

Structure parameters

• Formula: C26 H24 Mn N6 O2 S2
• Calculated formula: C26 H24 Mn N6 O2 S2
• SMILES: [Mn]([OH2])([OH2])(N=C=S)(N=C=S)([n]1ccc(cc1)/C=C/c1ccncc1)[n]1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Solvent control in the synthesis of [Mn(NCS)2(bpe)2(H2O)2] and [Mn(NCS)2(bpe)1.5(CH3OH)]n (bpe = 1,2-bis(4-pyridyl)ethene): structural analysis and magnetic properties
• Authors of publication: Barandika, M. Gotzone; Hernández-Pino, Margarita L.; Urtiaga, M. Karmele; Cortés, Roberto; Lezama, Luis; Arriortua, M. Isabel; Rojo, Teófilo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1469
• a: 10.432 ± 0.004 Å
• b: 12.851 ± 0.005 Å
• c: 21.164 ± 0.006 Å
• α: 90°
• β: 96.86 ± 0.02°
• γ: 90°
• Cell volume: 2817 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1403
• Weighted residual factors for significantly intense reflections: 0.1144
• Goodness-of-fit parameter for all reflections: 1.087
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No