Information card for entry 7038546

Structure parameters

• Common name: Ni(LBz)(CO)3
• Chemical name: [Nickle(0)-tricarbonyl-(2,8,9-tribenzyl-2,3,8,9-tetraaza-1-phosphabicyclo[3,3,3]undecane)]
• Formula: C30 H33 N4 Ni O3 P
• Calculated formula: C30 H33 N4 Ni O3 P
• SMILES: [Ni]([P]12N(CCN(CCN1Cc1ccccc1)CCN2Cc1ccccc1)Cc1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Electronic and steric Tolman parameters for proazaphosphatranes, the superbase core of the tri(pyridylmethyl)azaphosphatrane (TPAP) ligand.
• Authors of publication: Thammavongsy, Zachary; Kha, Ivy M.; Ziller, Joseph W.; Yang, Jenny Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9853 - 9859
• a: 9.7263 ± 0.0008 Å
• b: 23.412 ± 0.002 Å
• c: 12.5881 ± 0.0011 Å
• α: 90°
• β: 99.316 ± 0.001°
• γ: 90°
• Cell volume: 2828.7 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No