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Information card for entry 7015559
Preview
Coordinates | 7015559.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H44 B Cl5 Ir2 N6 S3 |
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Calculated formula | C30 H44 B Cl5 Ir2 N6 S3 |
SMILES | [IrH]12345([S]=c6n([B]2(n2c(=[S]1)n(cc2)C)n1c(=[S][Ir]278(Cl)[CH]9=[CH]2CC[CH]7=[CH]8CC9)n(cc1)C)ccn6C)[CH]1=[CH]3CC[CH]4=[CH]5CC1.C(Cl)Cl.C(Cl)Cl |
Title of publication | Potassium S2N-heteroscorpionates: structure and iridaboratrane formation. |
Authors of publication | López-Gómez, María J; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Lusi, Matteo; Baisch, Ulrich; Orpen, A. Guy |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 17 |
Pages of publication | 4647 - 4659 |
a | 10.8535 ± 0.0018 Å |
b | 14.237 ± 0.003 Å |
c | 14.797 ± 0.003 Å |
α | 113.731 ± 0.007° |
β | 91.748 ± 0.007° |
γ | 108.989 ± 0.007° |
Cell volume | 1944.5 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0354 |
Residual factor for significantly intense reflections | 0.0253 |
Weighted residual factors for significantly intense reflections | 0.0539 |
Weighted residual factors for all reflections included in the refinement | 0.0575 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179859 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/55. |
7015559.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015559.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015559.cif |
21190 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015552, 7015553, 7015554, 7015555, 7015556, 7015557, 7015558, 7015559 via cif-deposit CGI script. |
7015559.cif |
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Users of the data should acknowledge the original authors of the
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