Information card for entry 7110578

Structure parameters

• Formula: C97 H91 Br3 Cl8 F19 Mo6 N3 O17 P6
• Calculated formula: C97 H70 Br3 Cl8 F19 Mo6 N3 O17 P6
• SMILES: C12=[O]3[Mo]4567[O]=C(C(F)(F)F)O[Mo]87([O]=C(C(F)(F)F)O4)([O]1[Mo]147([Br]8)[O]=C(C(F)(F)F)O[Mo]87([O]=C(C(F)(F)F)O1)([O]2[Mo]127([Mo]3([O]=C(C(F)(F)F)O1)([P](c1ccccc1)(N[P]7(c1ccccc1)c1ccccc1)c1ccccc1)([Br]6)OC(C(F)(F)F)=[O]2)[Br]8)[P](c1ccccc1)(N[P]4(c1ccccc1)c1ccccc1)c1ccccc1)[P](N[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.C(Cl)Cl.C(Cl)Cl.[F-].O(CC)CC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Novel cyclic hexanuclear complexes containing quadruply bonded units joined by μ6-carbonate ions
• Authors of publication: Suen, Maw-Cherng; Tseng, Gwo-Wei; Chen, Jhy-Der; Keng, Tai-Chiun; Wang, Ju-Chun
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 1185
• a: 27.5726 ± 0.0015 Å
• b: 17.2035 ± 0.0009 Å
• c: 27.301 ± 0.0015 Å
• α: 90°
• β: 106.462 ± 0.001°
• γ: 90°
• Cell volume: 12419.2 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No