Crystallography Open Database

Information card for entry 1507964

Preview

Coordinates	1507964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 B2 Cl4 F8 P2 Pt S2
Calculated formula	C36 H46 B2 F8 P2 Pt S2
SMILES	[Pt]12([S](CC[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)[S](CC[P]2(c1ccccc1)c1ccccc1)C(C)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	A coordination chemistry dichotomy for icosahedral carborane-based ligands.
Authors of publication	Spokoyny, Alexander M.; Machan, Charles W.; Clingerman, Daniel J.; Rosen, Mari S.; Wiester, Michael J.; Kennedy, Robert D.; Stern, Charlotte L.; Sarjeant, Amy A.; Mirkin, Chad A.
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	8
Pages of publication	590 - 596
a	12.1925 ± 0.0001 Å
b	12.9626 ± 0.0002 Å
c	15.407 ± 0.0002 Å
α	84.221 ± 0.001°
β	72.108 ± 0.001°
γ	71.635 ± 0.001°
Cell volume	2199.22 ± 0.05 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507964.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507964.cif
62510	2012-07-09	cif/ Adding structures of 1507964 via cif-deposit CGI script.	1507964.cif