Crystallography Open Database

Information card for entry 4309064

Preview

Coordinates	4309064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H77 B2 Ir N10
Calculated formula	C93 H77 B2 Ir N10
SMILES	[Ir]1234([n]5c6ccccc6n(C)c5c5c4c(ccc5)c4[n]1c1c(n4C)cccc1)[n]1c4ccccc4n(C)c1c1[n]2c(ccc1)c1[n]3c2c(n1C)cccc2.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Syntheses and Properties of Emissive Iridium(III) Complexes with Tridentate Benzimidazole Derivatives
Authors of publication	Tomona Yutaka; Shinya Obara; Satoshi Ogawa; Koichi Nozaki; Noriaki Ikeda; Takeshi Ohno; Youichi Ishii; Ken Sakai; Masa-aki Haga
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4737 - 4746
a	17.204 ± 0.005 Å
b	20.227 ± 0.006 Å
c	21.092 ± 0.006 Å
α	90°
β	94.187 ± 0.004°
γ	90°
Cell volume	7320 ± 4 Å³
Cell temperature	123.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309064.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309064.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309064.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309064.cif