Crystallography Open Database

Information card for entry 7038608

Preview

Coordinates	7038608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H59 B20 Ir N2 O2
Calculated formula	C39 H59 B20 Ir N2 O2
SMILES	[BH]1234[BH]567[BH]89%10[BH]%11%12([BH]%13%149[BH]968[BH]615[BH]152[BH]%11%13([BH]%14961)[C]14%125CC(C)C)[C]137%10c1cc2c(cc1)c1cccc[n]1[Ir]132(OC(=CC(=[O]3)C)C)c2c(ccc(c2)[C]2345[BH]678[BH]9%102[BH]32%11[BH]3%124[BH]4%13%11[BH]%1192[BH]28%10[BH]896[BH]34([BH]%13%1128)[C]57%129CC(C)C)c2cccc[n]12
Title of publication	The substituent effect of 2-R-o-carborane on the photophysical properties of iridium(iii) cyclometalates.
Authors of publication	Park, Jihyun; Lee, Young Hoon; Ryu, Ji Yeon; Lee, Junseong; Lee, Min Hyung
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	13
Pages of publication	5667 - 5675
a	23.771 ± 0.005 Å
b	13.231 ± 0.003 Å
c	14.707 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4625.6 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.70002 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181634 (current)	2016-04-05	cif/ Updating files of 7038607, 7038608, 7038609, 7038610, 7038611 Original log message: Adding full bibliography for 7038607--7038611.cif.	7038608.cif
177078	2016-03-01	cif/ Adding structures of 7038607, 7038608, 7038609, 7038610, 7038611 via cif-deposit CGI script.	7038608.cif