Information card for entry 4108141

Structure parameters

• Formula: C10 H10 Cl14 Mo6 N2 O2
• Calculated formula: C10 H10 Cl14 Mo6 N2 O2
• SMILES: c1cc(cc[nH+]1)O.[Cl]12[Mo]345(Cl)[Mo]678(Cl)[Cl]9[Mo]2([Cl]2[Mo]1%10([Cl]3[Mo]1([Cl]46)([Cl]%10[Mo]92([Cl]71)Cl)Cl)Cl)([Cl]58)Cl.c1cc(cc[nH+]1)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: 8.9148 ± 0.0004 Å
• b: 9.6561 ± 0.0005 Å
• c: 17.6885 ± 0.0007 Å
• α: 90°
• β: 94.7019 ± 0.0011°
• γ: 90°
• Cell volume: 1517.54 ± 0.12 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 3.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No