Information card for entry 7007753

Structure parameters

• Common name: mer-tricarbonyl-chloro-bis((5-(4'pyridyl)-10,15,20-triphenyl- porphyrin))‒rhenium(i) bis(diethylether) solvate
• Chemical name: mer-tricarbonyl-chloro-bis[(5-(4'pyridyl)-10,15,20-triphenyl-porphyrin)]- -rhenium(I) bis(diethylether) solvate
• Formula: C97 H78 Cl N10 O5 Re
• Calculated formula: C97 H58 Cl N10 O5 Re
• SMILES: [Re](Cl)(C#[O])(C#[O])(C#[O])([n]1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(cc5)C(=c5nc2cc5)c2ccccc2)c2ccccc2)cc4)c2ccccc2)cc3)cc1)[n]1ccc(C2=c3nc(cc3)C(=c3[nH]c(=C(c4nc(=C(c5[nH]c2cc5)c2ccccc2)cc4)c2ccccc2)cc3)c2ccccc2)cc1.CCOCC.CCOCC
• Title of publication: fac-[Re(CO)3(dmso-O)3](CF3SO3): a new versatile and efficient Re(I) precursor for the preparation of mono and polynuclear compounds containing fac-[Re(CO)3]+ fragments.
• Authors of publication: Casanova, Massimo; Zangrando, Ennio; Munini, Fabio; Iengo, Elisabetta; Alessio, Enzo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 42
• Pages of publication: 5033 - 5045
• a: 15.559 ± 0.004 Å
• b: 31.546 ± 0.005 Å
• c: 18.352 ± 0.004 Å
• α: 90°
• β: 103.76 ± 0.03°
• γ: 90°
• Cell volume: 8749 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No