Crystallography Open Database

Information card for entry 4066625

Preview

Coordinates	4066625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 B N3 Ru
Calculated formula	C30 H35 B N3 Ru
SMILES	[Ru]12[NH]3CC[NH]1CC[NH]2CC3.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of Ruthenium Polyhydride Clusters with 1,4,7-Triazacyclononane-Type Ligands: Stereo and Electronic Effects of Ancillary Ligands
Authors of publication	Namura, Kyo; Kakuta, Satoshi; Suzuki, Hiroharu
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	19
Pages of publication	4305
a	9.7101 ± 0.0016 Å
b	10.2653 ± 0.0019 Å
c	13.582 ± 0.002 Å
α	90°
β	92.65 ± 0.005°
γ	90°
Cell volume	1352.4 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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