Information card for entry 1551975

Structure parameters

• Formula: C49.81 H53.02 Cl6.65 N7.3 O1.28 Pd3
• Calculated formula: C49.5615 H49.6113 Cl6.6515 N7.29975 O1.03075 Pd3
• SMILES: c12ccccc1[NH]1Cc3ccc(cc3)C[NH]3c4ccccc4[NH](Cc4ccc(cc4)C[NH]4c5ccccc5[NH](Cc5ccc(cc5)C[NH]2[Pd]1(Cl)Cl)[Pd]4(Cl)Cl)[Pd]3(Cl)Cl.c1(cc(ccc1)[C@@H](C)O)Cl.C(#N)C.C(#N)C.O
• Title of publication: In situ X-ray snapshot analysis of transient molecular adsorption in a crystalline channel
• Authors of publication: Ryou Kubota; Shohei Tashiro; Motoo Shiro; Mitsuhiko Shionoya
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 913 - 918
• a: 14.3263 ± 0.0003 Å
• b: 52.7504 ± 0.001 Å
• c: 19.746 ± 0.0004 Å
• α: 90°
• β: 90.666 ± 0.001°
• γ: 90°
• Cell volume: 14921.4 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No