Information card for entry 7118004

Structure parameters

• Chemical name: 13,17-diethyl-12,18-dimethyldibenzo[b,g]-21,22-dicarbaporphyrin
• Formula: C36 H32 N2
• Calculated formula: C36 H32 N2
• Title of publication: adj-Dicarbachlorin, the first free base carbaporphyrinoid system with an internal methylene unit
• Authors of publication: Timothy D. Lash; Deyaa I. AbuSalim; Gregory M. Ferrence
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15952
• a: 7.9415 ± 0.0004 Å
• b: 15.4054 ± 0.0007 Å
• c: 21.5716 ± 0.0009 Å
• α: 102.614 ± 0.003°
• β: 95.363 ± 0.003°
• γ: 97.396 ± 0.003°
• Cell volume: 2533.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1647
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No