Crystallography Open Database

Information card for entry 4500798

Preview

Coordinates	4500798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H57 Br8 O12 Si8
Calculated formula	C64 H52 Br8 O12 Si8
Title of publication	Halogen Bonding Motifs in Polyhedral Phenylsilsesquioxanes: Effects of Systematic Variations in Geometry or Substitution
Authors of publication	Roll, Mark F.; Kampf, Jeffrey W.; Laine, Richard M.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4360
a	20.5738 ± 0.001 Å
b	20.5738 ± 0.001 Å
c	36.261 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	15349 ± 2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179538 (current)	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 4/50/07.	4500798.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500798.cif
34636	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500795, 4500796, 4500797, 4500798, 4500799, 4500800 via cif-deposit CGI script.	4500798.cif