Crystallography Open Database

Information card for entry 1507971

Preview

Coordinates	1507971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 B10 P S
Calculated formula	C18 H29 B10 P S
SMILES	S(CCP(c1ccccc1)c1ccccc1)[B]1234[BH]567[C]89%10([C]%11%12%13(C)[BH]%1458[BH]58%12[BH]27%14[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527)C
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	9.5269 ± 0.0001 Å
b	13.5196 ± 0.0002 Å
c	18.9816 ± 0.0002 Å
α	90°
β	103.987 ± 0.001°
γ	90°
Cell volume	2372.34 ± 0.05 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1507971.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507971.cif
62517	2012-07-09	cif/ Adding structures of 1507971 via cif-deposit CGI script.	1507971.cif