Information card for entry 1515806

Structure parameters

• Formula: C84 H122 Cl0.13 Ge2 I1.87
• Calculated formula: C84 H122 Cl0.13 Ge2 I1.87
• SMILES: [Ge](I)c1c(c(cc(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)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: 11.9294 ± 0.0005 Å
• b: 18.4084 ± 0.0008 Å
• c: 20.7414 ± 0.0009 Å
• α: 114.657 ± 0.002°
• β: 105.431 ± 0.002°
• γ: 90.806 ± 0.002°
• Cell volume: 3949.4 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No