Information card for entry 1551873

Structure parameters

• Chemical name: (NH4)2[Mo6Br8(NCS)6].4(C3H6O)
• Formula: C18 H32 Br8 Mo6 N8 O4 S6
• Calculated formula: C18 H24 Br8 Mo6 N8 O4 S6
• SMILES: C(=N[Mo]1234567[Br]8[Mo]9%10%11%12%133(N=C=S)[Br]1[Mo]13%14%154%10(N=C=S)[Br]9[Mo]49%10%16%12%15(N=C=S)[Br]3[Mo]3%126%14%10([Br]21)(N=C=S)[Br]4[Mo]78%13%16%12(N=C=S)([Br]%119)[Br]53)=S.C(=O)(C)C.C(C)(C)=O.[NH4+].[NH4+].C(=O)(C)C.C(C)(C)=O
• Title of publication: Red-NIR luminescence of Mo6 monolayered assembly directly anchored on Au(001)
• Authors of publication: Kepenekian, Mikaël; Molard, Yann; Costuas, Karine; Lemoine, Pierric; Gautier, Régis; Ababou Girard, Soraya; Fabre, Bruno; Turban, Pascal; Cordier, Stéphane
• Journal of publication: Materials Horizons
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1828
• a: 21.7258 ± 0.002 Å
• b: 13.1123 ± 0.0011 Å
• c: 17.0196 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4848.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1769
• Residual factor for significantly intense reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.2757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No