Crystallography Open Database

Information card for entry 1564627

Preview

Coordinates	1564627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H43 Cl2 Ir N2 O5
Calculated formula	C32 H43 Cl2 Ir N2 O5
SMILES	[Ir]1234(Cl)(Cl)([c]5(C)[c]1(C)[c]4([c]2([c]35C)C)C)=C1N(C[C@H]2O[C@@H]3OC(O[C@@H]3[C@H]3OC(O[C@@H]23)(C)C)(C)C)C=CN1Cc1ccccc1
Title of publication	Piano stool complexes of N-heterocyclic carbene ligands bearing a galactose-derived substituent
Authors of publication	Bandaru, Sravan K.; Thomas, Hayden P.; Saunders, Graham C.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	508
Pages of publication	119651
a	7.85321 ± 0.00015 Å
b	10.98822 ± 0.00016 Å
c	20.4662 ± 0.0004 Å
α	80.0645 ± 0.0014°
β	81.6655 ± 0.0016°
γ	89.1459 ± 0.0014°
Cell volume	1721.13 ± 0.05 Å³
Cell temperature	99.96 ± 0.17 K
Ambient diffraction temperature	99.96 ± 0.17 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1684
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.0465
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
269128 (current)	2021-09-14	cif/ Adding structures of 1564627, 1564628, 1564629 via cif-deposit CGI script.	1564627.cif