Information card for entry 7234981

Structure parameters

• Formula: C88 H56 Fe2 N8 O
• Calculated formula: C88 H56 Fe2 N8 O
• SMILES: [Fe]123(O[Fe]456n7c8ccc7c7n4c(cc7)C(=C(c4n5c(cc4)c4n6c(cc4)C(=C8c4ccccc4)c4ccccc4)c4ccccc4)c4ccccc4)n4c5ccc4c4n1c(cc4)C(=C(c1n2c(cc1)c1n3c(cc1)C(=C5c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Highly malleable haem-binding site of the haemoprotein HasA permits stable accommodation of bulky tetraphenylporphycenes
• Authors of publication: Sakakibara, Erika; Shisaka, Yuma; Onoda, Hiroki; Koga, Daiki; Xu, Ning; Ono, Toshikazu; Hisaeda, Yoshio; Sugimoto, Hiroshi; Shiro, Yoshitsugu; Watanabe, Yoshihito; Shoji, Osami
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 32
• Pages of publication: 18697
• a: 17.9013 ± 0.0003 Å
• b: 17.9013 ± 0.0003 Å
• c: 42.9649 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13768.4 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No