Information card for entry 7052096

Structure parameters

• Formula: C56 H46 N6 O6
• Calculated formula: C56 H46 N6 O6
• SMILES: O=C1N(c2ccccc2)C(=O)N2N1[C@@H]1[C@]3(C2(c2ccccc2)c2ccccc2)[C@@H]2[C@H]([C@H]1C=C3)[C@@H]1N3N(C(C1=C2)(c1ccccc1)c1ccccc1)C(=O)N(C3=O)c1ccccc1.O=C(OCC)C.O=C1N(c2ccccc2)C(=O)N2N1[C@H]1[C@@]3(C2(c2ccccc2)c2ccccc2)[C@H]2[C@@H]([C@@H]1C=C3)[C@H]1N3N(C(C1=C2)(c1ccccc1)c1ccccc1)C(=O)N(C3=O)c1ccccc1.O=C(OCC)C
• Title of publication: Interplay of dual reactivity in the reaction of pentafulvenes with 1,2,4-triazoline-3,5-diones: experimental and theoretical investigations
• Authors of publication: Anas, S.; Krishnan, K. Syam; Sajisha, V. Sanjayan; Anju, K. Sasidharan; Radhakrishnan, K. V.; Suresh, Eringathodi; Suresh, Cherumuttathu H.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 237
• a: 12.2707 ± 0.0013 Å
• b: 13.5989 ± 0.0015 Å
• c: 15.4906 ± 0.0017 Å
• α: 71.1 ± 0.002°
• β: 73.3 ± 0.002°
• γ: 72.169 ± 0.002°
• Cell volume: 2276.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1444
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No