Information card for entry 7003750

Structure parameters

• Formula: C29 H27 Fe N2 O3 P
• Calculated formula: C29 H27 Fe N2 O3 P
• SMILES: [Fe]12345678([c]9(P(=O)(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)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: 10.33 ± 0.0002 Å
• b: 8.2082 ± 0.0002 Å
• c: 15.2675 ± 0.0002 Å
• α: 90°
• β: 106.283 ± 0.001°
• γ: 90°
• Cell volume: 1242.62 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No