Crystallography Open Database

Information card for entry 7704999

Preview

Coordinates	7704999.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8c
Formula	C37 H32 B Cl Ir N5 O4
Calculated formula	C37 H32 B Cl Ir N5 O4
SMILES	B(O)(OC)c1ccc(c2oc3[n]([Ir]45([n]6c3cccc6)([n]3c(c6c4cccc6)cccc3)[n]3c(c4c5cccc4)cccc3)n2)cc1.[Cl-].OC
Title of publication	Luminescent iridium(iii)-boronic acid complexes for carbohydrate sensing.
Authors of publication	Hashemzadeh, Tahmineh; Haghighatbin, Mohammad A.; Agugiaro, Johnny; Wilson, David J. D.; Hogan, Conor F.; Barnard, Peter J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	32
Pages of publication	11361 - 11374
a	9.6334 ± 0.0001 Å
b	14.1556 ± 0.0001 Å
c	15.3064 ± 0.0001 Å
α	73.099 ± 0.001°
β	77.242 ± 0.001°
γ	77.046 ± 0.001°
Cell volume	1918.99 ± 0.03 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0197
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256054 (current)	2020-09-06	cif/ Updating files of 7704997, 7704998, 7704999 Original log message: Adding full bibliography for 7704997--7704999.cif.	7704999.cif
254758	2020-08-04	cif/ Adding structures of 7704997, 7704998, 7704999 via cif-deposit CGI script.	7704999.cif