Information card for entry 1552731

Structure parameters

• Formula: C30 H44 Cl2 N4 Pt
• Calculated formula: C30 H44 Cl2 N4 Pt
• SMILES: C1(N(c2ccccc2N1CCCC)CCCC)=[Pt](Cl)(=C1N(c2ccccc2N1CCCC)CCCC)Cl
• Title of publication: Blue Phosphorescent <i>trans</i>-N-Heterocyclic Carbene Platinum Acetylides: Dependence on Energy Gap and Conformation.
• Authors of publication: Bullock, James D.; Valandro, Silvano R.; Sulicz, Amanda N.; Zeman, 4th, Charles J; Abboud, Khalil A.; Schanze, Kirk S.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 42
• Pages of publication: 9069 - 9078
• a: 13.9644 ± 0.0015 Å
• b: 8.6246 ± 0.0009 Å
• c: 14.0947 ± 0.0015 Å
• α: 90°
• β: 117.997 ± 0.002°
• γ: 90°
• Cell volume: 1498.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0164
• Residual factor for significantly intense reflections: 0.012
• Weighted residual factors for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No