Crystallography Open Database

Information card for entry 7060432

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Coordinates	7060432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H31 F6 Ir N7 O2 P
Calculated formula	C46 H31 F6 Ir N7 O2 P
Title of publication	Tuning the NLO response of bis-cyclometalated iridium(iii) complexes by modifying ligands: experimental and structural DFT analysis
Authors of publication	Akhtar, Mansoor; Arif, Ali Muhammad; Ullah Khan, Shifa; Shan, Guo-Gang; Xu, Hong-liang; Su, Zhong-Min
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	12
Pages of publication	5491 - 5496
a	32.804 ± 0.005 Å
b	12.6273 ± 0.0015 Å
c	27.092 ± 0.004 Å
α	90°
β	122.688 ± 0.004°
γ	90°
Cell volume	9445 ± 2 Å³
Cell temperature	291.48 K
Ambient diffraction temperature	291.48 K
Number of distinct elements	7
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	0.0787
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.235
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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