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Information card for entry 7026876
Preview
Coordinates | 7026876.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H56 Cl3 Gd N8 O10 |
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Calculated formula | C31 H46 Cl3 Gd N8 O10 |
SMILES | [Gd]1234567([N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(=[O]7)NCC#C)CC(=[O]6)NCC#C)CC(=[O]5)NCC#C)CC(=[O]4)NCC#C)[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O=C(C)C |
Title of publication | Coordination chemistry of amide-functionalised tetraazamacrocycles: structural, relaxometric and cytotoxicity studies. |
Authors of publication | Martinelli, Jonathan; Balali-Mood, Beeta; Panizzo, Rachael; Lythgoe, Mark F.; White, Andrew J. P.; Ferretti, Patrizia; Steinke, Joachim H. G.; Vilar, Ramon |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2010 |
Journal volume | 39 |
Journal issue | 42 |
Pages of publication | 10056 - 10067 |
a | 11.1042 ± 0.0003 Å |
b | 13.8935 ± 0.0004 Å |
c | 15.2301 ± 0.0004 Å |
α | 111.233 ± 0.002° |
β | 102.814 ± 0.002° |
γ | 100.096 ± 0.002° |
Cell volume | 2049.39 ± 0.11 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.054 |
Residual factor for significantly intense reflections | 0.0473 |
Weighted residual factors for significantly intense reflections | 0.1304 |
Weighted residual factors for all reflections included in the refinement | 0.1341 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7026876.html
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Users of the data should acknowledge the original authors of the
structural data.