Information card for entry 1505038

Structure parameters

• Chemical name: (hapto^6^-p-Cymene)[9-pyridin-kappaN-2-yl-(E)-methylidene)amino-kappaN-7,12- dihydroindolo[3,2-d][1]benzazepin-6(5H)-one]chlororuthenium(II) chloride acetone solvate
• Formula: C35 H36 Cl2 N4 O2 Ru
• Calculated formula: C35 H36 Cl2 N4 O2 Ru
• SMILES: [Ru]123456(Cl)([N](c7ccc8[nH]c9c%10ccccc%10NC(=O)Cc9c8c7)=Cc7[n]1cccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.[Cl-].O=C(C)C
• 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: 9.872 ± 0.002 Å
• b: 9.6208 ± 0.0019 Å
• c: 17.434 ± 0.004 Å
• α: 90°
• β: 104.05 ± 0.03°
• γ: 90°
• Cell volume: 1606.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No