Information card for entry 4079631

Structure parameters

• Formula: C37 H54 Cl N2 P2 Rh
• Calculated formula: C37 H54 Cl N2 P2 Rh
• SMILES: C12N3c4cccc5c4c(ccc5)N2C[P]([Rh]=1([P](C3)(C1CCCCC1)C1CCCCC1)Cl)(C1CCCCC1)C1CCCCC1
• Title of publication: Dihydroperimidine-Derived N-Heterocyclic Pincer Carbene Complexes via Double C‒H Activation
• Authors of publication: Hill, Anthony F.; McQueen, Caitlin M. A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8051
• a: 26.6194 ± 0.0004 Å
• b: 26.6194 ± 0.0004 Å
• c: 27.22 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16703.8 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9753
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No