Information card for entry 7058812

Structure parameters

• Formula: C35 H45 N3 O
• Calculated formula: C35 H45 N3 O
• Title of publication: Reactivities of zero-valent group 10 complexes toward organic isocyanates: synthesis of metallacycles containing dimeric isocyanate units, isocyanate cyclotrimerization, and computational chemistry
• Authors of publication: Han, Young-Sung; Jung, Kang-Yeoun; Kim, Yong-Joo; Baeck, Kyoung Koo; Lee, Gang Min; Lee, Soon W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 15614
• a: 11.8921 ± 0.0013 Å
• b: 22.114 ± 0.003 Å
• c: 13.2761 ± 0.0015 Å
• α: 90°
• β: 115.138 ± 0.005°
• γ: 90°
• Cell volume: 3160.7 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No