Crystallography Open Database

Information card for entry 4102715

Preview

Coordinates	4102715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 B10 O
Calculated formula	C8 H16 B10 O
SMILES	O=C1[C@H]2[C]3456[C]789([C@@H](C1)C=C2)[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.O=C1[C@@H]2[C]3456[C]789([C@H](C1)C=C2)[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
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	32.546 ± 0.003 Å
b	6.9766 ± 0.0006 Å
c	11.6982 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2656.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2239
Weighted residual factors for all reflections included in the refinement	0.2611
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4102715.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102715.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102715.cif
25617	2011-09-12	../uploads/cif-deposit/cod/cif Adding structures of 4102715 via cif-deposit CGI script.	4102715.cif