Information card for entry 7023246

Structure parameters

• Formula: C44 H56 Mo2 N6 O2 S10
• Calculated formula: C44 H56 Mo2 N6 O2 S10
• SMILES: C12=C(S[Mo]34(S[Mo]54(=O)(S3)SC3=C(S5)SC(=C(c4ccccn4)c4ncccc4)S3)(S1)=O)SC(=C(c1ccccn1)c1ncccc1)S2.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Dithiolene dimetallic molybdenum(V) complexes displaying intraligand charge transfer (ILCT) emission.
• Authors of publication: Recatalá, David; Gushchin, Artem L.; Llusar, Rosa; Galindo, F.; Brylev, Konstantin A.; Ryzhikov, Maxim R.; Kitamura, Noboru
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 12947 - 12955
• a: 29.411 ± 0.002 Å
• b: 9.4996 ± 0.0004 Å
• c: 21.3573 ± 0.0015 Å
• α: 90°
• β: 114.965 ± 0.009°
• γ: 90°
• Cell volume: 5409.5 ± 0.7 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 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: 0.1168
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No