Crystallography Open Database

Information card for entry 4500800

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Coordinates	4500800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H36 Br24 Cl5 O12 Si8
Calculated formula	C54 H20 Br24 Cl2 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	15.5726 ± 0.001 Å
b	20.4685 ± 0.0013 Å
c	20.6449 ± 0.0013 Å
α	65.399 ± 0.001°
β	74.616 ± 0.001°
γ	82.172 ± 0.001°
Cell volume	5766.3 ± 0.6 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2024
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

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