Crystallography Open Database

Information card for entry 4500796

Preview

Coordinates	4500796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H40 I10 O15 Si10
Calculated formula	C60 H40 I10 O15 Si10
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	28.054 ± 0.002 Å
b	15.6168 ± 0.0011 Å
c	22.3246 ± 0.0016 Å
α	90°
β	108.859 ± 0.001°
γ	90°
Cell volume	9255.7 ± 1.1 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
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	0.0492
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4500796.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500796.cif
34636	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500795, 4500796, 4500797, 4500798, 4500799, 4500800 via cif-deposit CGI script.	4500796.cif