Information card for entry 4328338

Structure parameters

• Common name: [Mo2(DAniF)3]2(SeH)2, 2CH2Cl2
• Formula: C92 H96 Cl4 Mo4 N12 O12 Se2
• Calculated formula: C92 H96 Cl4 Mo4 N12 O12 Se2
• SMILES: C1=[N](c2ccc(OC)cc2)[Mo]234[N](=CN(c5ccc(OC)cc5)[Mo]3(N1c1ccc(OC)cc1)([N](=CN2c1ccc(OC)cc1)c1ccc(OC)cc1)[SeH][Mo]123[N](=CN(c5ccc(OC)cc5)[Mo]3(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)([N](=CN2c1ccc(OC)cc1)c1ccc(OC)cc1)[SeH]4)c1ccc(OC)cc1)c1ccc(OC)cc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Abnormally Long-Range Diamagnetic Anisotropy Induced by Cyclic dδ-pππ Conjugation within a Six-Membered Dimolybdenum/Chalcogen Ring
• Authors of publication: Zhong Fei Tan; Chun Y. Liu; Ziyun Li; Miao Meng; Ng Seik Weng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2212 - 2221
• a: 13.7167 ± 0.0017 Å
• b: 14.1504 ± 0.0018 Å
• c: 14.4465 ± 0.0018 Å
• α: 106.856 ± 0.002°
• β: 110.3 ± 0.002°
• γ: 104.309 ± 0.002°
• Cell volume: 2320.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No