Crystallography Open Database

Information card for entry 4506128

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Structure parameters

Formula	C20 H36 I5 N2 O6 Rb
Calculated formula	C20 H36 I5 N2 O6 Rb
Title of publication	Computational and Crystallographic Studies of Pseudo-Polyhalides
Authors of publication	Walsh, Rosa D.; Smith, Jessica M.; Hanks, Timothy W.; Pennington, William T.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	2759
a	20.573 ± 0.003 Å
b	12.2683 ± 0.0014 Å
c	26.225 ± 0.003 Å
α	90°
β	92.017 ± 0.003°
γ	90°
Cell volume	6615 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1174
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506128.cif
179597	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61.	4506128.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506128.cif
62143	2012-07-07	cif/ Adding structures of 4506127, 4506128, 4506129, 4506130, 4506131, 4506132, 4506133, 4506134, 4506135, 4506136 via cif-deposit CGI script.	4506128.cif