Crystallography Open Database

Information card for entry 4518336

Preview

Coordinates	4518336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H16 F10 Ir N5
Calculated formula	C32 H16 F10 Ir N5
SMILES	[Ir]123([n]4c(c5c3cc(cc5F)F)ccc(c4)C(F)(F)F)([n]3cc(ccc3c3c2cc(F)cc3F)C(F)(F)F)[n]2c(c3n1ncc3)cccc2
Title of publication	Highly Efficient Iridium-Based Photosensitizers for Thia-Paternò‒Büchi Reaction and Aza-Photocyclization
Authors of publication	He, Jian; Bai, Zhi-Qin; Yuan, Pan-Feng; Wu, Li-Zhu; Liu, Qiang
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	446 - 455
a	19.625 ± 0.0006 Å
b	17.8886 ± 0.0005 Å
c	17.9372 ± 0.0006 Å
α	90°
β	93.187 ± 0.003°
γ	90°
Cell volume	6287.4 ± 0.3 Å³
Cell temperature	293.8 ± 0.1 K
Ambient diffraction temperature	293.8 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/n 1
Hall space group symbol	-C 2yac
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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