Information card for entry 2227640

Structure parameters

• Chemical name: Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(nitrato- κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')neodymium(III)
• Formula: C38 H26 N5 Nd O11
• Calculated formula: C38 H26 N5 Nd O11
• SMILES: [Nd]12345([O]=C(O1)c1c(O)cccc1O)([O]=C(O2)c1c(O)cccc1O)([O]=N(=O)O3)([n]1c2c3[n]4cccc3ccc2ccc1)[n]1cccc2c1c1[n]5cccc1cc2
• Title of publication: Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')neodymium(III)
• Authors of publication: Zheng, Junjia; Jin, Hongxiao; Ge, Hongliang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1469 - m1470
• a: 11.2359 ± 0.0002 Å
• b: 26.7878 ± 0.0005 Å
• c: 14.371 ± 0.0004 Å
• α: 90°
• β: 127.79 ± 0.002°
• γ: 90°
• Cell volume: 3418.24 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes