Information card for entry 4108140

Structure parameters

• Formula: C10 H10 Cl14 Mo6 N2 O8
• Calculated formula: C10 H10 Cl14 Mo6 N2 O8
• SMILES: [Mo]1234567([Mo]89%10%11%12%13([Mo]%14%15%16%17%18%19(Cl)[Mo]%20%21%22%231([Mo]28%14(Cl)([Cl]%16%20)([Cl]4%21)([Cl]%10%17)[Cl]7%13)(Cl)[Mo]39%15(Cl)([Cl]5%11)([Cl]%12%18)([Cl]6%22)[Cl]%19%23)Cl)Cl.Oc1cc[nH+]cc1.Oc1cc[nH+]cc1.O.O.O.O.O.O
• Title of publication: Reversible Emergence of a Self-Assembled Layered Structure From Three-Dimensional Isotropic Ionic Crystal of a Cluster Compound (4-HNC5H4OH)2Mo6Cl14 Driven By Absorption of Water and Alcohols
• Authors of publication: Kei Inumaru; Takashi Kikudome; Hiroshi Fukuoka; Shoji Yamanaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10038 - 10039
• a: 17.1972 ± 0.0004 Å
• b: 9.7664 ± 0.0003 Å
• c: 20.8704 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3505.28 ± 0.16 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 2.704
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No