Information card for entry 1503953

Structure parameters

• Formula: C86 H66 Cl6 N8 O3 Zn
• Calculated formula: C86 H66 Cl6 N8 O3 Zn
• SMILES: c12=C3c4ccc5=C6c7ccc8C(=c9ccc%10C=c(cc1)n2[Zn]([n]9%10)(n78)([n]45)[n]1cc(ccc1)CCCOc1c(cc(c(c61)OCCCc1cccnc1)CC=C)CC=C)c1c(c2ccc(c4ccc5ccc6ccc(c7ccc(c8c3cccc8)cc7)nc6c5n4)cc2)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• Title of publication: Toward generic models of hemoproteins.
• Authors of publication: Lo, Mamadou; Mahajan, Dinesh; Wytko, Jennifer A.; Boudon, Corinne; Weiss, Jean
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2487 - 2490
• a: 12.7416 ± 0.0003 Å
• b: 13.0016 ± 0.0003 Å
• c: 23.9379 ± 0.0007 Å
• α: 77.838 ± 0.001°
• β: 86.008 ± 0.001°
• γ: 69.139 ± 0.002°
• Cell volume: 3622.39 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No