Crystallography Open Database

Information card for entry 1550023

Preview

Coordinates	1550023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H78 Cl2 F6 Ir N8 P
Calculated formula	C55 H78 Cl2 F6 Ir N8 P
SMILES	[Ir]123([n]4c5=Cc6n1c(c(c6CC)CC)C=c1[n]3c(C=c3n2c(=Cc4c(c5CC)CC)c(c3CC)CC)c(c1CC)CC)(=C1N(C=CN1C(C)C)C(C)C)=C1N(C(C)C)C=CN1C(C)C.ClCCl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Luminescent ruffled iridium(III) porphyrin complexes containing N-heterocyclic carbene ligands: structures, spectroscopies and potent antitumor activities under dark and light irradiation conditions
Authors of publication	Lam, Tsz Lung; Ka Chung, Tong; Yang, Chen; Kwong, Wai-Lun; Guan, Xiangguo; Li, Ming-De; Lo, Vanessa Kar-Yan; Chan, Sharon Lai-Fung; Phillips, David Lee; Lok, Chun-Nam; Che, Chi-Ming
Journal of publication	Chemical Science
Year of publication	2018
a	15.8369 ± 0.0012 Å
b	16.9326 ± 0.0013 Å
c	21.2999 ± 0.0016 Å
α	90°
β	97.044 ± 0.003°
γ	90°
Cell volume	5668.7 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0529
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CUKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211369 (current)	2018-10-11	cif/ Adding structures of 1550023, 1550024, 1550025, 1550026 via cif-deposit CGI script.	1550023.cif