Crystallography Open Database

Information card for entry 7715878

Preview

Coordinates	7715878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Cl Ir N6 O1.5
Calculated formula	C38 H26 Cl Ir N6
SMILES	[Ir]123([n]4c([nH]c5c4cccc5)c4ccccc24)([n]2c([nH]c4ccccc24)c2c3cccc2)[n]2c3c4[n]1cccc4ccc3ccc2.[Cl-]
Title of publication	Experimental and theoretical studies of pH-responsive iridium(III) complexes of azole and N-heterocyclic carbene ligands.
Authors of publication	Hashemzadeh, Tahmineh; Christofferson, Andrew J.; White, Keith F.; Barnard, Peter J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	19
Pages of publication	8478 - 8493
a	25.9468 ± 0.0006 Å
b	13.8283 ± 0.0002 Å
c	24.2672 ± 0.0005 Å
α	90°
β	112.536 ± 0.003°
γ	90°
Cell volume	8042.2 ± 0.3 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation probe	x-ray
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
293063 (current)	2024-07-05	cif/ Updating files of 7715878, 7715879, 7715880, 7715881, 7715882 Original log message: Adding full bibliography for 7715878--7715882.cif.	7715878.cif
291412	2024-04-30	cif/ Adding structures of 7715878, 7715879, 7715880, 7715881, 7715882 via cif-deposit CGI script.	7715878.cif