Crystallography Open Database

Information card for entry 7704998

Preview

Coordinates	7704998.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8a
Formula	C38 H34 B Cl Ir N7 O3
Calculated formula	C38 H34 B Cl Ir N7 O3
SMILES	B(O)(O)c1ccc(c2n[n]3c(c4[n]([Ir]563([n]3c(c7c5cccc7)cccc3)[n]3c(c5c6cccc5)cccc3)cccc4)n2C)cc1.[Cl-].O.N#CC
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	23.9525 ± 0.0004 Å
b	17.7651 ± 0.0003 Å
c	8.47345 ± 0.00016 Å
α	90°
β	98.7316 ± 0.0019°
γ	90°
Cell volume	3563.82 ± 0.11 Å³
Cell temperature	116 ± 20 K
Ambient diffraction temperature	116 ± 20 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	0.0418
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7704998.cif
254758	2020-08-04	cif/ Adding structures of 7704997, 7704998, 7704999 via cif-deposit CGI script.	7704998.cif