Information card for entry 1515799

Structure parameters

• Formula: C76 H94 O2 Sn2
• Calculated formula: C76 H94 O2 Sn2
• SMILES: [Sn]([Sn]c1c(cc(OC)cc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cc(OC)cc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers
• Authors of publication: Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 461
• a: 10.851 ± 0.002 Å
• b: 12.507 ± 0.002 Å
• c: 13.88 ± 0.003 Å
• α: 96.444 ± 0.003°
• β: 97.785 ± 0.003°
• γ: 114.634 ± 0.003°
• Cell volume: 1666.5 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No