Crystallography Open Database

Information card for entry 4315254

Preview

Coordinates	4315254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 B3 K Mn N4 O7
Calculated formula	C31 H29 B3 K Mn N4 O7
Title of publication	Fourth Generation Scorpionates: Coordination Behavior of a New Class of Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
Authors of publication	Elena V. Mutseneck; Susanne Bieller; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3540 - 3552
a	11.4093 ± 0.0003 Å
b	17.8054 ± 0.0006 Å
c	17.0313 ± 0.0005 Å
α	90°
β	105.18 ± 0.002°
γ	90°
Cell volume	3339.14 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0498
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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