Information card for entry 1505044

Structure parameters

• Chemical name: (hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chlororuthenium(II) chloride diethanol water solvate
• Formula: C36 H45 Cl2 N5 O5 Ru
• Calculated formula: C36 H45 Cl2 N5 O5 Ru
• SMILES: [Ru]123456(Cl)([N](=C7Nc8c(c9[nH]c%10ccc(N(=O)=O)cc%10c9C7)cccc8)Cc7[n]1cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.O.OCC.OCC.[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: 10.771 ± 0.002 Å
• b: 25.04 ± 0.005 Å
• c: 13.238 ± 0.003 Å
• α: 90°
• β: 91.84 ± 0.03°
• γ: 90°
• Cell volume: 3568.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No