Information card for entry 4343461

Structure parameters

• Formula: C20 H24 Mo N4 S2
• Calculated formula: C20 H24 Mo N4 S2
• SMILES: [Mo]123456789%10([c]%11([cH]1[c]2([cH]3[c]4([cH]5%11)C)C)C)[c]1([cH]6[c]7([cH]8[c]9([cH]%101)C)C)C.S1N=C2[N-]SN=C2[N]1
• Title of publication: Synthesis and Properties of the Heterospin (S1 = S2 = (1)/2) Radical-Ion Salt Bis(mesitylene)molybdenum(I) [1,2,5]Thiadiazolo[3,4-c][1,2,5]thiadiazolidyl.
• Authors of publication: Pushkarevsky, Nikolay A.; Semenov, Nikolay A.; Dmitriev, Alexey A.; Kuratieva, Natalia V.; Bogomyakov, Artem S.; Irtegova, Irina G.; Vasilieva, Nadezhda V.; Bode, Bela E.; Gritsan, Nina P.; Konstantinova, Lidia S.; Woollins, J. Derek; Rakitin, Oleg A.; Konchenko, Sergey N.; Ovcharenko, Victor I.; Zibarev, Andrey V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 7007 - 7013
• a: 8.4459 ± 0.0003 Å
• b: 8.4852 ± 0.0003 Å
• c: 14.5051 ± 0.0006 Å
• α: 95.139 ± 0.002°
• β: 104.494 ± 0.002°
• γ: 92.145 ± 0.002°
• Cell volume: 1000.45 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No