Crystallography Open Database

Information card for entry 7114859

Preview

Coordinates	7114859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H18 B10
Calculated formula	C9 H18 B10
SMILES	[C]12345[C]678([C@@H]9C%10[C@H]1[C@@H]1[C@H]9C1C%10)[BH]19%10[BH]%11%126[BH]6%131[BH]1%14%11[BH]%112([BH]261[BH]19%13[BH]48%10[BH]5%1121)[BH]37%12%14
Title of publication	Synthesis and reactivity of an efficient 1,2-dehydrocarborane precursor, phenyl[o-(trimethylsilyl)carboranyl]iodonium acetate
Authors of publication	Jeon, Joonsang; Kitamura, Tsugio; Yoo, Byung-Woo; Kang, Sang Ook; Ko, Jaejung
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	20
Pages of publication	2110
a	7.6927 ± 0.0008 Å
b	13.5948 ± 0.0014 Å
c	12.9203 ± 0.0014 Å
α	90°
β	100.354 ± 0.002°
γ	90°
Cell volume	1329.2 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1804
Weighted residual factors for all reflections included in the refinement	0.1991
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180262 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48.	7114859.cif
118379	2014-06-30	cif/ Adding structures of 7114858, 7114859 via cif-deposit CGI script.	7114859.cif