Information card for entry 7221969

Structure parameters

• Formula: C94 H86 N20 O18 Zn4
• Calculated formula: C94 H86 N20 O18 Zn4
• Title of publication: Regioselective Synthesis of Vitamin K3 Based Dihydrobenzophenazine Derivative: Their Novel Crystal Structure and DFT Studies
• Authors of publication: Chadar, Dattatray; Rao, Soniya S.; Gejji, Shridhar P.; Ugale, Bharat Pandurangrao; Nagaraja, C. M.; Nikalje, Milind D.; Salunke-Gawali, Sunita
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.7575 ± 0.0004 Å
• b: 15.318 ± 0.0006 Å
• c: 29.3906 ± 0.0013 Å
• α: 81.112 ± 0.001°
• β: 87.711 ± 0.001°
• γ: 84.536 ± 0.001°
• Cell volume: 4761.6 ± 0.3 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: 0.1001
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No