Crystallography Open Database

Information card for entry 4075760

Preview

Coordinates	4075760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H21 I2 Ir O
Calculated formula	C72 H21 I2 Ir O
SMILES	[Ir]1234(I)(I)([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].c1ccccc1
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	9.995 ± 0.0008 Å
b	13.506 ± 0.0013 Å
c	17.145 ± 0.0016 Å
α	73.171 ± 0.005°
β	87.823 ± 0.006°
γ	79.239 ± 0.005°
Cell volume	2176.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.2226
Weighted residual factors for all reflections included in the refinement	0.2646
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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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