Information card for entry 1544750

Structure parameters

• Formula: C40 H32 Bi2 Cl12 N8
• Calculated formula: C40 H32 Bi2 Cl12 N8
• SMILES: [Bi]([Cl-])([Cl-])(Cl)(Cl)Cl.[Bi]([Cl-])([Cl-])([Cl-])(Cl)(Cl)Cl.[Cl-].[nH+]1c2ccc1=C(c1[nH]c(cc1)C(=c1[nH+]c(cc1)C(=c1[nH]c(=C2c2cc[nH+]cc2)cc1)c1cc[nH+]cc1)c1cc[nH+]cc1)c1cc[nH+]cc1
• Title of publication: Color Change Effect in an Organic‒Inorganic Hybrid Material Based on a Porphyrin Diacid
• Authors of publication: Wagner, Bettina; Dehnhardt, Natalie; Schmid, Martin; Klein, Benedikt P.; Ruppenthal, Lukas; Müller, Philipp; Zugermeier, Malte; Gottfried, J. Michael; Lippert, Sina; Halbich, Marc-Uwe; Rahimi-Iman, Arash; Heine, Johanna
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• a: 18.6824 ± 0.001 Å
• b: 9.7571 ± 0.0005 Å
• c: 27.8985 ± 0.001 Å
• α: 90°
• β: 93.921 ± 0.002°
• γ: 90°
• Cell volume: 5073.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No