Information card for entry 1512140

Structure parameters

• Formula: C40 H34 Cl4 N8 O10
• Calculated formula: C40 H34 Cl4 N8 O10
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.n1c2C(=c3[nH]c(=C(c4nc(=C(c5cc[nH+]cc5)c5[nH]c(cc5)C(=c1cc2)c1cc[nH+]cc1)cc4)c1cc[nH+]cc1)cc3)c1cc[nH+]cc1
• Title of publication: Porphyrin Nanocrystal Synthesized via Chemical Reaction Route: pH-Sensitive Reversible Transformation between Nanocrystals and Bulk Single Crystal
• Authors of publication: Wang, Liang; Chen, Yanli; Bian, Yongzhong; Jiang, Jianzhuang
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 33
• Pages of publication: 17352
• a: 5.6982 ± 0.0004 Å
• b: 13.6181 ± 0.0016 Å
• c: 14.318 ± 0.0013 Å
• α: 79.003 ± 0.009°
• β: 88.852 ± 0.007°
• γ: 84.498 ± 0.008°
• Cell volume: 1085.63 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2626
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No