Crystallography Open Database

Information card for entry 4500795

Preview

Coordinates	4500795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 I8 O14 Si8
Calculated formula	C48 H32 I8 O12 Si8
SMILES	c1(ccc(cc1)I)[Si]12O[Si]3(c4ccc(cc4)I)O[Si]4(c5ccc(I)cc5)O[Si]5(c6ccc(cc6)I)O[Si](O[Si](O4)(O2)c2ccc(I)cc2)(c2ccc(cc2)I)O[Si](c2ccc(I)cc2)(O1)O[Si](O3)(c1ccc(I)cc1)O5
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	20.0403 ± 0.0011 Å
b	20.0403 ± 0.0011 Å
c	21.4606 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	8618.9 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
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.	4500795.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500795.cif
34636	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500795, 4500796, 4500797, 4500798, 4500799, 4500800 via cif-deposit CGI script.	4500795.cif