Information card for entry 7020596

Structure parameters

• Formula: C47 H41 N5 O4 Zn
• Calculated formula: C47 H41 N5 O4 Zn
• SMILES: [Zn]12([n]3c(c4ccc(OC)cc4)cc(c4ccc(OC)cc4)c3=Nc3n1c(c1ccc(OC)cc1)cc3c1ccc(OC)cc1)[n]1c(C)ccc1=Cc1n2c(C)cc1
• Title of publication: Fluorescent azadipyrrinato zinc(ii) complex: hybridisation with a dipyrrinato ligand.
• Authors of publication: Sakamoto, Ryota; Kusaka, Shinpei; Kitagawa, Yasutaka; Kishida, Masa-Aki; Hayashi, Mikihiro; Takara, Yusuke; Tsuchiya, Mizuho; Kakinuma, Junko; Takeda, Takuma; Hirata, Keisuke; Ogino, Tomoya; Kawahara, Keisuke; Yagi, Toshiki; Ikehira, Shu; Nakamura, Tomoya; Isomura, Mayuko; Toyama, Mikoto; Ichikawa, Saki; Okumura, Mitsutaka; Nishihara, Hiroshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14035 - 14037
• a: 25.194 ± 0.008 Å
• b: 7.483 ± 0.003 Å
• c: 22.121 ± 0.008 Å
• α: 90°
• β: 112.754 ± 0.004°
• γ: 90°
• Cell volume: 3846 ± 2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No