Information card for entry 7003749

Structure parameters

• Common name: N-((4-pyridyl)methyl)-1'- (diphenylphosphino)ferrocenecarboxamide - water (1/1)
• Chemical name: N-[(4-pyridyl)methyl]-1'-(diphenylphosphino)ferrocenecarboxamide - water (1/1)
• Formula: C29 H27 Fe N2 O2 P
• Calculated formula: C29 H27 Fe N2 O2 P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)NCc1ccncc1.O
• Title of publication: Group-12 metal complexes with isomeric 1-(diphenylphosphino)-1′-[N-(pyridylmethyl)carbamoyl]ferrocenes: coordination polymers vs. finite multinuclear coordination assemblies
• Authors of publication: Kühnert, Janett; Císařová, Ivana; Lamač, Martin; Štěpnička, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 18
• Pages of publication: 2454 - 2464
• a: 7.499 ± 0.003 Å
• b: 10.682 ± 0.003 Å
• c: 16.605 ± 0.005 Å
• α: 73.52 ± 0.02°
• β: 75.81 ± 0.03°
• γ: 80.84 ± 0.02°
• Cell volume: 1230.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No