Information card for entry 4001279

Structure parameters

• Formula: C99 H72 Cl2 N6 O2 S2
• Calculated formula: C99 H72 Cl2 N6 O2 S2
• SMILES: S1CSC=C1.O.O.c1ccc(cc1)c1c(c2ccccc2)c2[nH]c1C(=c1[nH+]c(C(c3ccccc3)=c3[nH]c(=C(c4[nH+]c(=C2c2ccccc2)c(c2ccccc2)c4c2ccccc2)c2ccccc2)c(c3c2ccccc2)c2ccccc2)c(c1c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N.[Cl-].[Cl-]
• Title of publication: Photoconductivity of Porphyrin Nanochannels Composed of Diprotonated Porphyrin Dications with Saddle Distortion and Electron Donors
• Authors of publication: Nakanishi, Tatsuaki; Kojima, Takahiko; Ohkubo, Kei; Hasobe, Taku; Nakayama, Ken-ichi; Fukuzumi, Shunichi
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 7492
• a: 17.4113 ± 0.0014 Å
• b: 25.125 ± 0.0017 Å
• c: 19.4361 ± 0.0017 Å
• α: 90°
• β: 108.493 ± 0.004°
• γ: 90°
• Cell volume: 8063.4 ± 1.1 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No