Information card for entry 7705459

Structure parameters

• Formula: C84 H150 In20 N24 S33
• Calculated formula: C84 H150 In20 N24 S33
• SMILES: [In]123[S]4[In]56[S]7[In]8([S]1[In]19[S]%10[In]4(S[In](S3)(S9)[N]3=C4N(CCC3)CCC4)S[In](S[In]7%10S[In](S1)(S8)[N]1CCCN3C=1CCC3)(S6)[N]1CCCN3C=1CCC3)S[In](S5)(S2)S[In]12S[In]34[S]5[In]67[S]8[In]9([S]3[In]3([S]%10[In]5(S1)S[In](S6)(S[In]8%10S[In](S9)(S3)[N]1CCCN3C=1CCC3)[N]1CCCN3C=1CCC3)S2)S[In](S7)(S4)[N]1CCCN2C=1CCC2.N12C(CCC1)=[NH+]CCC2.[NH+]1CCCN2CCCC=12.C1[NH+]=C2N(CCC2)CC1.[NH+]1=C2N(CCC2)CCC1.N12C(=[NH+]CCC1)CCC2.C12=[NH+]CCCN1CCC2
• Title of publication: A quasi-<i>D</i>₃-symmetrical metal chalcogenide cluster constructed by the corner-sharing of two T3 supertetrahedra.
• Authors of publication: Sun, Long; Zhang, Hong-Yan; Zhang, Jian; Jia, Ying-Jie; Yu, You-Zhu; Hou, Juan-Juan; Wang, Ying-Xia; Zhang, Xian-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 40
• Pages of publication: 13958 - 13961
• a: 25.796 ± 0.0003 Å
• b: 19.9108 ± 0.0003 Å
• c: 32.7481 ± 0.0005 Å
• α: 90°
• β: 108.707 ± 0.002°
• γ: 90°
• Cell volume: 15931.5 ± 0.4 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2369
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No