Information card for entry 7051070

Structure parameters

• Formula: C18 H16 Cl N2 O P
• Calculated formula: C18 H16 Cl N2 O P
• SMILES: Clc1cnc(NCP(=O)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Late transition metal complexes of a new P-N ligand Ph~2~PCH~2~N(H)C~5~H~3~(Cl-5)N: synthesis and structural studies
• Authors of publication: Coles, Simon J.; Durran, Sean E.; Hursthouse, Michael B.; Slawin, Alexandra M. Z.; Smith, Martin B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 416 - 422
• a: 9.226 ± 0.002 Å
• b: 12.365 ± 0.006 Å
• c: 8.559 ± 0.004 Å
• α: 98.9 ± 0.04°
• β: 107.85 ± 0.02°
• γ: 106.17 ± 0.03°
• Cell volume: 861.3 ± 0.6 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections: 2.399
• Goodness-of-fit parameter for all reflections included in the refinement: 2.399
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No