Information card for entry 4104989

Structure parameters

• Formula: C96 H96 B8 N64 Pd6
• Calculated formula: C96 H96 B8 N64 Pd6
• SMILES: c1c[n]2cn1[B]1(n3cc[n](c3)[Pd]34[n]5ccn(c5)[B]5(n6ccnc6)n6cc[n](c6)[Pd]6([n]7ccn1c7)[n]1ccn(c1)[B]1(n7ccnc7)n7cc[n](c7)[Pd]72[n]2ccn(c2)[B]2(n8cc[n](c8)[Pd]8([n]9ccn1c9)[n]1ccn(c1)[B](n1cc[n]6c1)(n1cc[n](c1)[Pd]1([n]6ccn5c6)[n]5ccn(c5)[B](n5ccnc5)(n5cc[n]3c5)n3cc[n](c3)[Pd]([n]3ccn2c3)([n]2ccn(c2)[B](n2cc[n]4c2)(n2cc[n]7c2)n2cncc2)[n]2ccn(c2)[B](n2cc[n]1c2)(n1cc[n]8c1)n1ccnc1)n1cncc1)n1ccnc1)n1ccnc1
• Title of publication: Synthesis and Structure of Chemically Stable Metal-Organic Polyhedra
• Authors of publication: Zheng Lu; Carolyn B. Knobler; Hiroyasu Furukawa; Bo Wang; Guannan Liu; Omar M. Yaghi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12532 - 12533
• a: 19.4691 ± 0.0005 Å
• b: 19.7241 ± 0.0005 Å
• c: 23.412 ± 0.0009 Å
• α: 110.754 ± 0.002°
• β: 93.66 ± 0.002°
• γ: 116.557 ± 0.001°
• Cell volume: 7249.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No