Information card for entry 1505043

Structure parameters

• Chemical name: (hapto^6^-p-Cymene){6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride water solvate
• Formula: C32 H32.5 Cl2 N4 O0.25 Os
• Calculated formula: C32 H32 Cl2 N4 O0.25 Os
• SMILES: CC([c]12[cH]3[Os]45672([cH]1[cH]5[c]7([cH]34)C)(Cl)[N](=C1Nc2ccccc2c2c(C1)c1ccccc1[nH]2)/Cc1n6cccc1)C.O.[Cl-]
• Title of publication: Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.
• Authors of publication: Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 25
• Pages of publication: 6343 - 6355
• a: 13.958 ± 0.0007 Å
• b: 14.0949 ± 0.0007 Å
• c: 18.3531 ± 0.0009 Å
• α: 96.749 ± 0.003°
• β: 108.022 ± 0.003°
• γ: 102.05 ± 0.003°
• Cell volume: 3292.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1199
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No