Information card for entry 4025260

Structure parameters

• Formula: C68 H80 Br4 N12 Ni
• Calculated formula: C68 H80 Br4 N12 Ni
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7n6[Ni](n23)([n]2c(=C7c3cc(c(Br)c(c3)CN(C)C)CN(C)C)ccc12)[n]45)c1cc(c(Br)c(c1)CN(C)C)CN(C)C)c1cc(c(Br)c(c1)CN(C)C)CN(C)C)c1cc(c(Br)c(c1)CN(C)C)CN(C)C
• Title of publication: Synthesis of and Evidence for Electronic Communication within Heteromultimetallic Tetrakis(NCN-pincer metal)-(Metallo)porphyrin Hybrids
• Authors of publication: Bart M. J. M. Suijkerbuijk; Duncan M. Tooke; Martin Lutz; Anthony L. Spek; Leonardus W. Jenneskens; Gerard van Koten; Robertus J. M. Klein Gebbink
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1534 - 1549
• a: 35.438 ± 0.001 Å
• b: 9.8494 ± 0.001 Å
• c: 29.2457 ± 0.001 Å
• α: 90°
• β: 126.113 ± 0.001°
• γ: 90°
• Cell volume: 8246.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No