Information card for entry 4307718

Structure parameters

• Formula: C50 H42 B22 Cl22 N4
• Calculated formula: C50 H42 B22 Cl22 N4
• SMILES: [CH]1234[B]567([B]891([B]1%102([B]2%113([B]345([B]456([B]678([B]791([B]1%102([B]%1134([B]5671Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[CH]1234[B]567([B]891([B]1%102([B]2%113([B]345([B]456([B]678([B]791([B]1%102([B]%1134([B]5671Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[nH+]1c2=C(c3[nH]c(C(=c4[nH+]c(C(=c5[nH]c(=C(c1cc2)c1ccc(cc1)C)cc5)c1ccc(cc1)C)cc4)c1ccc(cc1)C)cc3)c1ccc(cc1)C
• Title of publication: Do Sitting-Atop Metalloporphyrin Complexes Exist? Observation of N-H—π Bonding in Arene Solvates of a Diprotonated Porphyrin Dication
• Authors of publication: J. Luis Gárate-Morales; Fook S. Tham; Christopher A. Reed
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1514 - 1516
• a: 11.9344 ± 0.0005 Å
• b: 14.3433 ± 0.0005 Å
• c: 24.3896 ± 0.0009 Å
• α: 79.808 ± 0.001°
• β: 77.329 ± 0.001°
• γ: 72.55 ± 0.001°
• Cell volume: 3858 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No