Crystallography Open Database

Information card for entry 7028051

Preview

Coordinates	7028051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H49 B18 N P2 S2
Calculated formula	C36 H49 B17.995 N P2 S1.995
Title of publication	Macropolyhedral boron-containing cluster chemistry. The [S2B18H19]− anion, and the reversible dismantling and regeneration of an apical boron cluster site with cluster connectivity six
Authors of publication	Jelínek, Tomáš; Cisařová, Ivana; Štíbr, Bohumil; Kennedy, John D.; Thornton-Pett, Mark
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	18
Pages of publication	2965
a	10.9228 ± 0.0008 Å
b	14.219 ± 0.0012 Å
c	15.3204 ± 0.001 Å
α	70.977 ± 0.006°
β	88.202 ± 0.006°
γ	80.321 ± 0.006°
Cell volume	2216.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0544
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179986 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/80.	7028051.cif
97565	2014-01-29	cif/ Adding structures of 7028051 via cif-deposit CGI script.	7028051.cif