Crystallography Open Database

Information card for entry 4102716

Preview

Coordinates	4102716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H18 B10 O
Calculated formula	C9 H18 B10 O
SMILES	O=C1C(=C[C@@H]2[C]3456[C]789([C@@H]2C1)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142)C.O=C1C(=C[C@H]2[C]3456[C]789([C@H]2C1)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142)C
Title of publication	Insertion of Carboryne into Aromatic Rings: Formation of Cyclooctatetraenocarboranes
Authors of publication	Sunewang R. Wang; Zaozao Qiu; Zuowei Xie
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	9988 - 9989
a	18.488 ± 0.002 Å
b	6.9305 ± 0.0007 Å
c	22.339 ± 0.003 Å
α	90°
β	91.126 ± 0.002°
γ	90°
Cell volume	2861.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0933
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.2574
Weighted residual factors for all reflections included in the refinement	0.265
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
178773 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27.	4102716.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102716.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102716.cif
25618	2011-09-12	../uploads/cif-deposit/cod/cif Adding structures of 4102716 via cif-deposit CGI script.	4102716.cif