Information card for entry 7001047

Structure parameters

• Formula: C62 H66 Ca O3 P4
• Calculated formula: C62 H66 Ca O3 P4
• SMILES: [Ca]12(P(=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(P(=C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis and crystal structures of bis(diphenylphosphanyl)methanides of lithium and calcium as well as of their borane adducts
• Authors of publication: Langer, Jens; Wimmer, Katja; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 2951 - 2957
• a: 12.209 ± 0.0004 Å
• b: 16.6792 ± 0.0005 Å
• c: 27.0731 ± 0.0006 Å
• α: 90°
• β: 95.218 ± 0.002°
• γ: 90°
• Cell volume: 5490.2 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1397
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No