Crystallography Open Database

Information card for entry 7029317

Preview

Coordinates	7029317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 B10 Ir N2 O2 S2
Calculated formula	C18 H29 B10 Ir N2 O2 S2
SMILES	O=N(=O)c1cc2N[Ir]34567([S]([C]89%10%11[C]%12%13%14(S3)[BH]3%158[BH]8%16%11[BH]%11%17%10[BH]%109%13[BH]9%13%12[BH]%12%18%19[BH]%11%109[BH]8%17%12[BH]3%16%18[BH]%14%15%13%19)c2cc1)[c]1([c]4([c]5([c]7([c]61C)C)C)C)C
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	10.609 ± 0.003 Å
b	19.715 ± 0.006 Å
c	13.552 ± 0.004 Å
α	90°
β	110.844 ± 0.004°
γ	90°
Cell volume	2649 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0462
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	7029317.cif
107118	2014-03-17	cif/ Adding structures of 7029316, 7029317, 7029318, 7029319, 7029320, 7029321 via cif-deposit CGI script.	7029317.cif