Crystallography Open Database

Information card for entry 7029319

Preview

Coordinates	7029319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H88 B20 Ir2 N8 O11 S4
Calculated formula	C56 H88 B20 Ir2 N8 O11 S4
Title of publication	Radical coupling for directed C-C/C-S bond formation in the reaction of Cp*IrS2C2B10H10 with 1-azido-3-nitrobenzene.
Authors of publication	Zhong, Wei; Jiang, Qibai; Zhang, Qian; Shang, Yi; Yan, Hong; Bregadze, Vladimir
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	13
Pages of publication	4962 - 4968
a	15.1459 ± 0.0017 Å
b	19.412 ± 0.002 Å
c	15.4035 ± 0.0017 Å
α	90°
β	117.885 ± 0.001°
γ	90°
Cell volume	4003 ± 0.8 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	7
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	0.055
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029319.cif
107118	2014-03-17	cif/ Adding structures of 7029316, 7029317, 7029318, 7029319, 7029320, 7029321 via cif-deposit CGI script.	7029319.cif