Information card for entry 7011888

Structure parameters

• Formula: C68.5 H50 Br Cl N4 P2 Pt Zn
• Calculated formula: C68.5 H50 Br Cl N4 P2 Pt Zn
• SMILES: [Pt](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C1=c2n3[Zn]45[n]6c(=C(c7n5c(C=c5[n]4c(C(=c3cc2)c2ccccc2)cc5)cc7)c2ccccc2)ccc16.ClCCl
• Title of publication: Peripherally-metallated porphyrins: preparations, spectroscopic properties and structural studies of trans-[PtBr(MDPP)(PPh3)2](DPP = dianion of 5,15-diphenylporphyrin, M = MnCl, Co, Ni, Zn) and related meso-η1-organoplatinum porphyrins
• Authors of publication: Hodgson, Margaret J.; Healy, Peter C.; Williams, Michael L.; Arnold, Dennis P.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 4497
• a: 13.386 ± 0.006 Å
• b: 29.89 ± 0.007 Å
• c: 14.523 ± 0.005 Å
• α: 90°
• β: 90.75 ± 0.03°
• γ: 90°
• Cell volume: 5810 ± 4 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections: 1.502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.72
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No