Crystallography Open Database

Information card for entry 4510068

Preview

Coordinates	4510068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H125 Br O12
Calculated formula	C114.001 H125.001 Br1.0002 O12
Title of publication	Molecular Imprisonment: Host Response to Guest Location, Orientation, and Dynamics in Clathrates of Dianin’s Compound
Authors of publication	Lee, Jackson J.; Sobolev, Alexandre N.; Turner, Michael J.; Fuller, Rebecca O.; Iversen, Bo B.; Koutsantonis, George A.; Spackman, Mark A.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1296
a	26.9737 ± 0.0006 Å
b	26.9737 Å
c	10.8105 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	6811.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510068.cif
106301	2014-03-15	cif/ Adding structures of 4510057, 4510058, 4510059, 4510060, 4510061, 4510062, 4510063, 4510064, 4510065, 4510066, 4510067, 4510068, 4510069, 4510070, 4510071, 4510072, 4510073 via cif-deposit CGI script.	4510068.cif