Crystallography Open Database

Information card for entry 4075759

Preview

Coordinates	4075759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H15 Ir O2
Calculated formula	C67 H15 Ir O2
SMILES	[Ir]1234([c]56[c]71[c]12[c]23[c]45C3(c4c5C2(c2c8C1(c1c9C7(c7c%10C6(c6c3c3c4c4c%11c5c2c2c5c8c1c1c8c9c7c7c9c%10c6c6c3c3c4c4c%11c2c2c5c1c1c8c7c5c9c6c3c3c5c1c2c43)C)C)C)C)C)(C#[O])C#[O]
Title of publication	Synthesis and Derivatization of Iridium(I) and Iridium(III) Pentamethyl[60]fullerene Complexes
Authors of publication	Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	1
Pages of publication	89 - 95
a	9.975 ± 0.001 Å
b	23.147 ± 0.0016 Å
c	16.013 ± 0.0015 Å
α	90.003 ± 0.005°
β	93.525 ± 0.004°
γ	90.001 ± 0.005°
Cell volume	3690.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1523
Residual factor for significantly intense reflections	0.0913
Weighted residual factors for significantly intense reflections	0.2306
Weighted residual factors for all reflections included in the refinement	0.2921
Goodness-of-fit parameter for all reflections included in the refinement	0.933
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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