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Information card for entry 4503332
Preview
Coordinates | 4503332.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H44 Cl2 O5 |
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Calculated formula | C30 H44 Cl2 O5 |
SMILES | Clc1c(Cl)cccc1.O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C |
Title of publication | Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests |
Authors of publication | Aburaya, Kazuaki; Nakano, Kazunori; Sada, Kazuki; Yoswathananont, Nungruethai; Shigesato, Masashi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji |
Journal of publication | Crystal Growth & Design |
Year of publication | 2008 |
Journal volume | 8 |
Journal issue | 3 |
Pages of publication | 1013 |
a | 13.696 ± 0.002 Å |
b | 8.044 ± 0.001 Å |
c | 14.621 ± 0.004 Å |
α | 90° |
β | 115.814 ± 0.009° |
γ | 90° |
Cell volume | 1450.1 ± 0.5 Å3 |
Cell temperature | 296.2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for all reflections included in the refinement | 0.1491 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.443 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4503332.cif |
120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503332.cif |
41494 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503331, 4503332, 4503333, 4503334, 4503335, 4503336, 4503337, 4503338 via cif-deposit CGI script. |
4503332.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.