Information card for entry 4076338

Structure parameters

• Formula: C13 H10 N2
• Calculated formula: C13 H10 N2
• SMILES: c1ccc2c(c3c(cccn3)C32CC3)n1
• Title of publication: Construction of Rhodium(I) and Gold(I) Macrocycles by Transferring a Phosphine-Functionalized 4,5-Diazafluorenide Ligand from Its Copper(I) N-Heterocyclic Carbene Complex
• Authors of publication: Tan, Runyu; Chiu, Frederick Sin Nang; Hadzovic, Alen; Song, Datong
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2184
• a: 7.434 ± 0.002 Å
• b: 10.147 ± 0.003 Å
• c: 12.988 ± 0.003 Å
• α: 90°
• β: 101.579 ± 0.006°
• γ: 90°
• Cell volume: 959.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No