Information card for entry 2311437

Structure parameters

• Chemical name: {[1'-(Diphenylphosphino)ferrocenyl]methyl}dimethylammonium chloride monohydrate
• Formula: C25 H29 Cl Fe N O P
• Calculated formula: C25 H29 Cl Fe N O P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH+](C)C)[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1.[Cl-].O
• Title of publication: Crystal structure of {[1'-(di-phenyl-phosphino)ferrocen-yl]meth-yl}di-methyl-ammonium chloride monohydrate.
• Authors of publication: Zábranský, Martin; Štěpnička, Petr
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1539 - 1541
• a: 7.9888 ± 0.0003 Å
• b: 12.7596 ± 0.0006 Å
• c: 13.2311 ± 0.0005 Å
• α: 111.037 ± 0.001°
• β: 104.075 ± 0.001°
• γ: 99.628 ± 0.002°
• Cell volume: 1171.76 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No