Information card for entry 2007934

Structure parameters

• Chemical name: 1,10-phenanthrolinium bis(pyrocatecholato-O,O')borate dichloromethane solvate
• Formula: C25 H19 B Cl2 N2 O4
• Calculated formula: C25 H19 B Cl2 N2 O4
• SMILES: [B-]12(Oc3c(O1)cccc3)Oc1c(O2)cccc1.[nH+]1cccc2ccc3cccnc3c12.C(Cl)Cl
• Title of publication: Salts of the Bis(catecholato)borate Anion with Organic Cations
• Authors of publication: Clegg, William; Scott, Andrew J.; Lawlor, Fiona J.; Norman, Nicholas C.; Marder, Todd B.; Dai, Chaoyang; Nguyen, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1875 - 1880
• a: 10.3594 ± 0.0011 Å
• b: 11.0153 ± 0.0011 Å
• c: 12.0742 ± 0.0013 Å
• α: 96.361 ± 0.002°
• β: 107.932 ± 0.002°
• γ: 115.848 ± 0.002°
• Cell volume: 1130.4 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No