Crystallography Open Database

Information card for entry 7037303

Preview

Coordinates	7037303.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(ppy)2Ir(tmBBI)](DNBA)
Formula	C47 H37 Ir N8 O6
Calculated formula	C47 H37 Ir N8 O6
SMILES	c1cccc2c3ccccc3[Ir]34(c5ccccc5c5cccc[n]45)([n]4c(c5[n]3c3c(cc(c(c3)C)C)[nH]5)[nH]c3c4cc(c(c3)C)C)[n]12.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1
Title of publication	A supramolecular H-bond driven light switch sensor for small anions.
Authors of publication	Rommel, S. A.; Sorsche, D.; Rau, S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	45
Journal issue	1
Pages of publication	74 - 77
a	12.1432 ± 0.0001 Å
b	30.0046 ± 0.0004 Å
c	11.1295 ± 0.0001 Å
α	90°
β	92.439 ± 0.001°
γ	90°
Cell volume	4051.38 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0299
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0564
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176108 (current)	2016-02-05	cif/ Updating files of 7037303 Original log message: Adding full bibliography for 7037303.cif.	7037303.cif
170411	2015-11-19	cif/ Adding structures of 7037303 via cif-deposit CGI script.	7037303.cif