Crystallography Open Database

Information card for entry 7712522

Preview

Coordinates	7712522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.8 H25.6 Cl2.6 N3 O Pt
Calculated formula	C23 H24 Cl N3 O Pt
SMILES	[Pt]1(c2ccccc2c2[n]1cccc2)(Cl)=C(N1CCOCC1)Nc1ccc(cc1)C
Title of publication	Cyclometalated Platinum(II) Complexes with Acyclic Diaminocarbene Ligands for OLED Application
Authors of publication	Katkova, Svetlana; Kozina, Daria O.; Kisel, Kristina S.; Sandzhieva, Maria A.; Tarvanen, Dmitriy; Makarov, Sergey; Porsev, Vitaly Veniaminovich; Tunik, Sergey P.; Kinzhalov, Mikhail A.
Journal of publication	Dalton Transactions
Year of publication	2023
a	19.2185 ± 0.0002 Å
b	10.5181 ± 0.0002 Å
c	26.3711 ± 0.0004 Å
α	90°
β	93.206 ± 0.001°
γ	90°
Cell volume	5322.37 ± 0.14 Å³
Cell temperature	100.01 ± 0.13 K
Ambient diffraction temperature	100.01 ± 0.13 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7712522.cif
281298	2023-03-04	cif/ Adding structures of 7712517, 7712518, 7712519, 7712520, 7712521, 7712522, 7712523 via cif-deposit CGI script.	7712522.cif