Crystallography Open Database

Information card for entry 4078548

Preview

Coordinates	4078548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H54 Cl4 F3 Ir O6 Os P4 S
Calculated formula	C58.5 H51 Cl F3 Ir O6 Os P4 S
Title of publication	Diverse Coordination Modes and Transformations of Allenes at Adjacent Iridium/Osmium Centers
Authors of publication	MacDougall, Tiffany J.; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	12
Pages of publication	4516
a	11.4554 ± 0.001 Å
b	12.7418 ± 0.0011 Å
c	23.037 ± 0.002 Å
α	98.8679 ± 0.0012°
β	96.8074 ± 0.0012°
γ	112.378 ± 0.0011°
Cell volume	3013.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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