Crystallography Open Database

Information card for entry 7009518

Preview

Coordinates	7009518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H65 B2 Cl5 F6 N18 Nd O6 P
Calculated formula	C50 H65 B2 Cl5 F6 N18 Nd O6 P
Title of publication	Hydrotris[3-(carboxypyrrolidido)pyrazol-1-yl]borate, the first proven N3O3-hexadentate homoscorpionate ligand
Authors of publication	Rheingold, Arnold L.; Incarvito, Christopher D.; Trofimenko, Swiatoslaw
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	8
Pages of publication	1233
a	26.0247 ± 0.0004 Å
b	19.8463 ± 0.0003 Å
c	26.3284 ± 0.0004 Å
α	90°
β	103.933 ± 0.0007°
γ	90°
Cell volume	13198.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
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	0.1033
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2425
Weighted residual factors for all reflections included in the refinement	0.2638
Goodness-of-fit parameter for all reflections included in the refinement	2.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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